Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of poros...Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.展开更多
The phenomenon of interfacial fracture, as manifested by atom- istic cleavage, debonding and dislocation emission, provides a challenge for combined atomistic-continuum analysis. As a precursor for fully coupled atomi...The phenomenon of interfacial fracture, as manifested by atom- istic cleavage, debonding and dislocation emission, provides a challenge for combined atomistic-continuum analysis. As a precursor for fully coupled atomistic-continuum simulation of interfacial fracture, we focus here on the atomistic behavior within a nanoscopic core surrounding the crack tip. The inter-atomic potential under Em- bedded Atom Method is recapitulated to form an essential framework of atomistic simulation. The calculations are performed for a side-cracked disc configuration un- der a remote K field loading. It is revealed that a critical loading rate defines the brittle-to-ductile transition of homogeneous materials. We further observe that the near tip mode mixity dictates the nanoscopic profile near an interfacial crack tip. A zigzag interface structure is simulated which plays a significant role in the dislocation emission from an interfacial crack tip, as will be explored in the second part of this investigation.展开更多
How to correctly extract Cauchy stress from the atomistic simulations is a crucial issue in studying the mechanical behaviours of atomic systems, but is still in controversy. In this paper, three typical atomistic sim...How to correctly extract Cauchy stress from the atomistic simulations is a crucial issue in studying the mechanical behaviours of atomic systems, but is still in controversy. In this paper, three typical atomistic simulation examples are used to validate various existing stress definitions. It is found that the classical virial stress fails in predicting the stresses in these examples, because the velocity depends on the choice of the local average volume or the reference frame velocity and other factors. In contrast, the Lagrangian cross-section stress and Lagrangian virial stress are validated by these examples, and the instantaneous Lagrangian atomic stress definition is also proposed for dynamical problems.展开更多
Free transverse vibration of monolayer graphene, boron nitride (BN), and silicon carbide (SiC) sheets is investigated by using molecular dynamics finite element method. Eigenfrequencies and eigenmodes of these three s...Free transverse vibration of monolayer graphene, boron nitride (BN), and silicon carbide (SiC) sheets is investigated by using molecular dynamics finite element method. Eigenfrequencies and eigenmodes of these three sheets in rectangular shape are studied with different aspect ratios with respect to various boundary conditions. It is found that aspect ratios and boundary conditions affect in a similar way on natural frequencies of graphene, BN, and SiC sheets. Natural frequencies in all modes decrease with an increase of the sheet’s size. Graphene exhibits the highest natural frequencies, and SiC sheet possesses the lowest ones. Missing atoms have minor effects on natural frequencies in this study.展开更多
The interactions of He with dissociated screw dislocations in face-centered-cubic (fcc) Ni are investigated by using molecular dynamics simulations based on an embedded-atom method model. The binding and formation e...The interactions of He with dissociated screw dislocations in face-centered-cubic (fcc) Ni are investigated by using molecular dynamics simulations based on an embedded-atom method model. The binding and formation energies of interstitial He in and near Shockley partial cores are calculated. The results show that interstitial He atoms at tetrahedral sites in the perfect fee lattice and atoms occupying sites one plane above or below one of the two Shockley partial cores exhibit the strongest binding energy. The attractive or repulsive nature of the interaction between interstitial He and the screw dislocation depends on the relative position of He to these strong binding sites. In addition, the effect of He on the dissociation of screw dislocations are investigated. It is found that Fie atoms homogeneously distributed in the glide plane can reduce the stacking fault width.展开更多
A set of potential parameters for modeling zircon was obtained by atomistic simulation techniques and a reasonable structural model of zircon was established by fitting some important properties of zircon.Based on the...A set of potential parameters for modeling zircon was obtained by atomistic simulation techniques and a reasonable structural model of zircon was established by fitting some important properties of zircon.Based on the equilibrium configuration of zircon, authors calculated the formation energies of basic point defects and intrinsic disorders. The heats of solution of substituting Pu for Zr showed that there was an immiscible gap at the composition of (Pu75%-Zr25%, in mole fraction), which suggests that the amount of Pu substituting for Zr in zircon be≤50%.展开更多
The embedded atom type potentials and static relaxation method combined with a steepest decent computational technique have been used to simulate the interaction between the grain boundary (GB) and dislocations in Ni_...The embedded atom type potentials and static relaxation method combined with a steepest decent computational technique have been used to simulate the interaction between the grain boundary (GB) and dislocations in Ni_3Al alloys.The focus has been placed on the energy feature of the interaction,the distortion of GB structural units,and the dislocation core structure near the GB.Im- plication has also been made on the results for the understanding of the mechanism responsible for B-enhanced ductility.展开更多
We investigate the mechanical and microstructural changes of the densified silica glass under uniaxial loading-unloading via atomistic simulations with a modified BKS potential. The stress–strain relationship is foun...We investigate the mechanical and microstructural changes of the densified silica glass under uniaxial loading-unloading via atomistic simulations with a modified BKS potential. The stress–strain relationship is found to include three respective stages: elastic, plastic and hardening regions. The bulk modulus increases with the initial densification and will undergo a rapid increase after complete densification. The yield pressure varies from 5 to 12 GPa for different densified samples. In addition, the Si–O–Si bond angle reduces during elastic deformation under compression, and 5-fold Si will increase linearly in the plastic deformation. In the hardening region, the peak splitting and the new peak are both found on the Si–Si and O–O pair radial distribution functions, where the 6-fold Si is increased. Instead, the lateral displacement of the atoms always varies linearly with strain, without evident periodic characteristic. As is expected, the samples are permanently densified after release from the plastic region, and the maximum density of recovered samples is about 2.64 g/cm^3, which contains 15 % 5-fold Si, and the Si–O–Si bond angle is less than the ordinary silica glass. All these findings are of great significance for understanding the deformation process of densified silica glass.展开更多
Atomistic simulations are carried out to investigate the nano-indentation of single crystal Cu and the sliding of the Cu-Zn alloy.As the contact zone is extended due to adhesive interaction between the contact atoms,t...Atomistic simulations are carried out to investigate the nano-indentation of single crystal Cu and the sliding of the Cu-Zn alloy.As the contact zone is extended due to adhesive interaction between the contact atoms,the contact area on a nanoscale is redefined.A comparison of contact area and contact force between molecular dynamics(MD)and contact theory based on Greenwood-Williamson(GW)model is made.Lower roughness causes the adhesive interaction to weaken,showing the better consistency between the calculated results by MD and those from the theoretical model.The simulations of the sliding show that the substrate wear decreases with the mol%of Zn increasing,due to the fact that the diffusion movements of Zn atoms in substrate are blocked during the sliding because of the hexagonal close packed(hcp)structure of Zn.展开更多
The tension and compression of face-centered-cubic high-entropy alloy(HEA) nanowires are significantly asymmetric, but the tension–compression asymmetry in nanoscale body-centered-cubic(BCC) HEAs is still unclear. In...The tension and compression of face-centered-cubic high-entropy alloy(HEA) nanowires are significantly asymmetric, but the tension–compression asymmetry in nanoscale body-centered-cubic(BCC) HEAs is still unclear. In this study,the tension–compression asymmetry of the BCC Al Cr Fe Co Ni HEA nanowire is investigated using molecular dynamics simulations. The results show a significant asymmetry in both the yield and flow stresses, with BCC HEA nanowire stronger under compression than under tension. The strength asymmetry originates from the completely different deformation mechanisms in tension and compression. In compression, atomic amorphization dominates plastic deformation and contributes to the strengthening, while in tension, deformation twinning prevails and weakens the HEA nanowire.The tension–compression asymmetry exhibits a clear trend of increasing with the increasing nanowire cross-sectional edge length and decreasing temperature. In particular, the compressive strengths along the [001] and [111] crystallographic orientations are stronger than the tensile counterparts, while the [110] crystallographic orientation shows the exactly opposite trend. The dependences of tension–compression asymmetry on the cross-sectional edge length, crystallographic orientation,and temperature are explained in terms of the deformation behavior of HEA nanowire as well as its variations caused by the change in these influential factors. These findings may deepen our understanding of the tension–compression asymmetry of the BCC HEA nanowires.展开更多
As one of the fundamental outcomes of dislocation self-interaction,dislocation dipoles have an important influence on the plastic deformation of materials,especially on fatigue and creep.In this work,superdislocation ...As one of the fundamental outcomes of dislocation self-interaction,dislocation dipoles have an important influence on the plastic deformation of materials,especially on fatigue and creep.In this work,superdislocation dipoles inγ-TiAl andα_(2)-Ti_(3)Al were systematically investigated by atomistic simulations,with a variety of dipole heights,orientations and annealing tempe ratures.The results indicate that non-screw super-dipoles transform into locally stable dipolar or reconstructed cores at low temperature,while into isolated or interconnected point defect clusters and stacking fault tetrahedra at high temperature via short-range diffu sion.Non-screw super-dipoles inγ-TiAl andα_(2)-Ti_(3)Al exhibit similar features as fcc and hcp metals,respectively.Generally,over long-term annealing where diffusion is significant,60°superdipoles inγ-TiAl are stable,whereas the stability of super-dipoles inα2-Ti3 Al increases with dipole height and orientation angle.The influence on mechanical properties can be well evaluated by integrating these results into mesoscale or constitutive models.展开更多
The deformation behavior in magnesium single crystal under c-axis tension is investigated in a temperature range between 250 K and 570 K by molecular dynamics simulations. At a low temperature, twinning and shear band...The deformation behavior in magnesium single crystal under c-axis tension is investigated in a temperature range between 250 K and 570 K by molecular dynamics simulations. At a low temperature, twinning and shear bands are found to be the main deformation mechanisms. In particular, the {102} tension twins with the reorientation angle of about 90 °are observed in the simulations. The mechanisms of {102} twinning are illustrated by the simulated motion of atoms. Moreover, grain nucleation and growth are found to be accompanied with the {102} twinning. At temperatures above 450 K, the twin frequency decreases with increasing temperature. The {102} extension twin almost disappears at the temperature of 570 K. The non-basal slip plays an important role on the tensile deformation in magnesium single crystal at high temperatures.展开更多
Coupled atomistic/dislocation/continuum simulation of interfacial fracture is performed in this paper.The model consists of a nanoscopic core made by atomistic assembly and a surrounding elastic continuum with discret...Coupled atomistic/dislocation/continuum simulation of interfacial fracture is performed in this paper.The model consists of a nanoscopic core made by atomistic assembly and a surrounding elastic continuum with discrete dislocations. Atomistic dislocations nucleate from the crack tip and move to the continuum layer where they glide according to the dislocation dynamics curve.An atoms/continuum overlapping belt is devised to facilitate the transition between the two scales.The continuum constraint on the atomic assembly is imposed through the mechanics at- mosphere along the overlapping belt.Transmissions of mechanics parameters such as displacements,stresses,masses and momenta across the belt are realized.The present model allows us to explore interfacial fracture processes under different mode mixity.The effect of atomistic zigzag interface on the fracture process is revealed:it hinders dislocation emission from the crack tip,especially under high mode mixity.展开更多
It is well known that precipitation hardening in magnesium(Mg)alloys is far less effective than in aluminum alloys.Thus,it is important to understand the surface and interfacial structure and energetics between precip...It is well known that precipitation hardening in magnesium(Mg)alloys is far less effective than in aluminum alloys.Thus,it is important to understand the surface and interfacial structure and energetics between precipitates and matrix.In upscale modeling of magnesium alloys,these energy data are of great significance.In this work,we calculated the surface and interfacial energies of Mg_(17)Al_(12)-Mg system by carefully selecting the surface or interface termination,using atomistic simulations.The results show that,the higher fraction of Mg atoms on the surface,the lower the surface energy of Mg_(17)Al_(12).The interfacial energy of Mg/Mg_(17)Al_(12)was calculated in which the Burgers orientation relationship(OR)was satisfied.It was found that the(011)P|(0002)Mg interface has the lowest interfacial energy(248 mJ/m 2).Because the Burgers OR breaks when{10¯12}twin occurs,which reorients the matrix,the interfacial energy for Mg_(17)Al_(12)and a{10¯12}twin was also calculated.The results show that after twinning,the lowest interfacial energy increases by 244 mJ/m^(2),and the interface becomes highly incoherent due to the change in orientation relationship between Mg_(17)Al_(12)and the matrix.展开更多
Driven by the increasing demand for electrochemical energy storage,lithium ion and lithium batteries have been the subject of tremendous scientific endeavors for decades.However,limited energy density,which is bottlen...Driven by the increasing demand for electrochemical energy storage,lithium ion and lithium batteries have been the subject of tremendous scientific endeavors for decades.However,limited energy density,which is bottlenecked by available high-density cathode materials,has become a critical issue to be solved.展开更多
A series of material parameters are derived from atomistic simulations and implemented into a phase field(PF) model to simulate void evolution in body-centered cubic(bcc) iron subjected to different irradiation do...A series of material parameters are derived from atomistic simulations and implemented into a phase field(PF) model to simulate void evolution in body-centered cubic(bcc) iron subjected to different irradiation doses at different temperatures.The simulation results show good agreement with experimental observations — the porosity as a function of temperature varies in a bell-shaped manner and the void density monotonically decreases with increasing temperatures; both porosity and void density increase with increasing irradiation dose at the same temperature. Analysis reveals that the evolution of void number and size is determined by the interplay among the production, diffusion and recombination of vacancy and interstitial.展开更多
We analyze a large-scale molecular dynamics simulation of work hardening in a model system of a ductile solid. With tensile loading, we observe emission of thousands of dislocations from two sharp cracks. The dislocat...We analyze a large-scale molecular dynamics simulation of work hardening in a model system of a ductile solid. With tensile loading, we observe emission of thousands of dislocations from two sharp cracks. The dislocations interact in a complex way, revealing three fundamental mechanisms of work-hardening in this ductile material. These are (1) dislocation cutting processes, jog formation and generation of trails of point defects; (2) activation of secondary slip systems by Frank-Read and cross-slip mechanisms; and (3) formation of sessile dislocations such as Lomer-Cottrell locks. We report the discovery of a new class of point defects referred to as trail of partial point defects, which could play an important role in situations when partial dislocations dominate plasticity. Another important result of the present work is the rediscovery of the Fleischer-mechanism of cross-slip of partial dislocations that was theoretically proposed more than 50 years ago, and is now, for the first time, confirmed by atomistic simulation. On the typical time scale of molecular dynamics simulations, the dislocations self-organize into a complex sessile defect topology. Our analysis illustrates numerous mechanisms formerly only conjectured in textbooks and observed indirectly in experiments. It is the first time that such a rich set of fundamental phenomena have been revealed in a single computer simulation, and its dynamical evolution has been studied. The present study exemplifies the simulation and analysis of the complex nonlinear dynamics of a many-particle system during failure using ultra-large scale computing.展开更多
Densification is a major feature of silica glass that has received widespread attention.This work investigates the fracture behavior of densified silica glass upon uniaxial tension based on atomistic simulations.It is...Densification is a major feature of silica glass that has received widespread attention.This work investigates the fracture behavior of densified silica glass upon uniaxial tension based on atomistic simulations.It is shown that the tensile strength of the silica glass approximately experiences a parabolic reduction with the initial density,while the densified samples show a faster power growth with the increase of strain rate.Meanwhile,the fracture strain and strain energy increase significantly when the densification exceeds a certain threshold,but fracture strain tends to the same value and strain energy becomes closer for different densified samples at extreme high strain rate.Microscopic views indicate that all the cracks are formed by the aggregation of nanoscale voids.The transition from brittleness fracture to ductility fracture can be found with the increase of strain rate,as a few fracture cracks change into a network distribution of many small cracks.Strikingly,for the high densified sample,there appears an evident plastic flow before fracture,which leads to the crack number less than the normal silica glass at the high strain rate.Furthermore,the coordinated silicon analysis suggests that high strain rate tension will especially lead to the transition from 4-to 3-fold Si when the high densified sample is in plastic flow.展开更多
Hydrated cement is one of the complex composite systems due to the presence of multi-scale phases with varying morphologies.Calcium silicate hydrate,which is the principal binder phase in the hydrated cement,is respon...Hydrated cement is one of the complex composite systems due to the presence of multi-scale phases with varying morphologies.Calcium silicate hydrate,which is the principal binder phase in the hydrated cement,is responsible for the stiffness,strength,and durability of Portland cement concrete.To understand the mechanical and durability behavior of concrete,it is important to investigate the interactions of hydrated cement phases with other materials at the nanoscale.In this regard,the molecular simulation of cement-based materials is an effective approach to study the properties and interactions of the cement system at the fundamental scale.Recently,many studies have been published regarding atomistic simulations to investigate the cement phases to define/explain the microscopic physical and chemical properties,thereby improving the macroscopic performance of hardened binders.The research in molecular simulation of cementitious systems involves researchers with multidisciplinary backgrounds,mainly in two areas:(1)cement chemistry,where the hydration reactions govern most of the chemical and physical properties at the atomic scale;and(2)computational materials science and engineering,where the bottom-up approach is required.The latter approach is still in its infancy,and as such,a study of the prevailing knowledge is useful,namely through an exhaustive literature review.This state-of-theart report provides a comprehensive survey on studies that were conducted in this area and cites the important findings.展开更多
Pyramidal dislocations in magnesium (Mg) and other hexagonal close-packed metals play an important role in accommodating plastic strains along the c-axis.Bulk single crystal Mg only presents very limited plasticity in...Pyramidal dislocations in magnesium (Mg) and other hexagonal close-packed metals play an important role in accommodating plastic strains along the c-axis.Bulk single crystal Mg only presents very limited plasticity in c-axis compression,and this behavior was attributed to out-of-plane dissociation of pyramidal dislocations onto the basal plane and resulted in an immobile dislocation configuration.In contrast,other simulations and experiments reported in-plane dissociation of pyramidal dislocations on their slip planes.Thus,the core structure and mode of dissociation of pyramidal dislocations are still not well understood.To better understand the dissociation behavior of pyramidal dislocations in Mg at room temperature,in this work,atomistic simulations were conducted to investigate four types of pyramidal dislocations at 300 K:edge and screw Py-Ⅰ on{1011},edge and screw Py-Ⅱ on{1122}by using a modified embedded atom method (MEAM) potential for Mg and anisotropic elasticity dislocation model.The results show that when energy minimization was performed before relaxation,in-plane dissociation of edge dislocations on respective pyramidal plane could be obtained at room temperature for all four types of dislocation.Without energy minimization,the edge dislocations dissociated out-of-plane onto the basal plane.Calculations of potential energy and hydrostatic stress of individual atoms at the edge dislocation core show that the extraordinarily high energy and atomic stresses in the as-constructed dislocation structures caused the out-of-plane dissociation onto the basal plane.The core structures of all four types of pyramidal dislocation after in-plane dissociation were analyzed by computing the distribution of the Burgers vector.展开更多
基金financial support from National Natural Science Foundation of China(Grant No.12172325)。
文摘Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.
基金The project supported by the National Natural Science Foundation of China
文摘The phenomenon of interfacial fracture, as manifested by atom- istic cleavage, debonding and dislocation emission, provides a challenge for combined atomistic-continuum analysis. As a precursor for fully coupled atomistic-continuum simulation of interfacial fracture, we focus here on the atomistic behavior within a nanoscopic core surrounding the crack tip. The inter-atomic potential under Em- bedded Atom Method is recapitulated to form an essential framework of atomistic simulation. The calculations are performed for a side-cracked disc configuration un- der a remote K field loading. It is revealed that a critical loading rate defines the brittle-to-ductile transition of homogeneous materials. We further observe that the near tip mode mixity dictates the nanoscopic profile near an interfacial crack tip. A zigzag interface structure is simulated which plays a significant role in the dislocation emission from an interfacial crack tip, as will be explored in the second part of this investigation.
基金supported by the National Natural Science Foundation of China (Grant Nos10702034,10732050 and 90816006)the National Basic Research Program of China (973 Program 2007CB936803,2010CB832701)
文摘How to correctly extract Cauchy stress from the atomistic simulations is a crucial issue in studying the mechanical behaviours of atomic systems, but is still in controversy. In this paper, three typical atomistic simulation examples are used to validate various existing stress definitions. It is found that the classical virial stress fails in predicting the stresses in these examples, because the velocity depends on the choice of the local average volume or the reference frame velocity and other factors. In contrast, the Lagrangian cross-section stress and Lagrangian virial stress are validated by these examples, and the instantaneous Lagrangian atomic stress definition is also proposed for dynamical problems.
文摘Free transverse vibration of monolayer graphene, boron nitride (BN), and silicon carbide (SiC) sheets is investigated by using molecular dynamics finite element method. Eigenfrequencies and eigenmodes of these three sheets in rectangular shape are studied with different aspect ratios with respect to various boundary conditions. It is found that aspect ratios and boundary conditions affect in a similar way on natural frequencies of graphene, BN, and SiC sheets. Natural frequencies in all modes decrease with an increase of the sheet’s size. Graphene exhibits the highest natural frequencies, and SiC sheet possesses the lowest ones. Missing atoms have minor effects on natural frequencies in this study.
基金Supported by the Program of International S&T Cooperation under Grant No 2014DFG60230the Strategically Leading Program of the Chinese Academy of Sciences under Grant No XDA02040100+1 种基金the Shanghai Municipal Science and Technology Commission under Grant No 13ZR1448000the National Natural Science Foundation of China under Grant No 11505266
文摘The interactions of He with dissociated screw dislocations in face-centered-cubic (fcc) Ni are investigated by using molecular dynamics simulations based on an embedded-atom method model. The binding and formation energies of interstitial He in and near Shockley partial cores are calculated. The results show that interstitial He atoms at tetrahedral sites in the perfect fee lattice and atoms occupying sites one plane above or below one of the two Shockley partial cores exhibit the strongest binding energy. The attractive or repulsive nature of the interaction between interstitial He and the screw dislocation depends on the relative position of He to these strong binding sites. In addition, the effect of He on the dissociation of screw dislocations are investigated. It is found that Fie atoms homogeneously distributed in the glide plane can reduce the stacking fault width.
文摘A set of potential parameters for modeling zircon was obtained by atomistic simulation techniques and a reasonable structural model of zircon was established by fitting some important properties of zircon.Based on the equilibrium configuration of zircon, authors calculated the formation energies of basic point defects and intrinsic disorders. The heats of solution of substituting Pu for Zr showed that there was an immiscible gap at the composition of (Pu75%-Zr25%, in mole fraction), which suggests that the amount of Pu substituting for Zr in zircon be≤50%.
文摘The embedded atom type potentials and static relaxation method combined with a steepest decent computational technique have been used to simulate the interaction between the grain boundary (GB) and dislocations in Ni_3Al alloys.The focus has been placed on the energy feature of the interaction,the distortion of GB structural units,and the dislocation core structure near the GB.Im- plication has also been made on the results for the understanding of the mechanism responsible for B-enhanced ductility.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51727807 and 11875318)Beijing Institute of Technology Research Fund Program for Young ScholarsYue Qi Young Scholar Project in CUMTB。
文摘We investigate the mechanical and microstructural changes of the densified silica glass under uniaxial loading-unloading via atomistic simulations with a modified BKS potential. The stress–strain relationship is found to include three respective stages: elastic, plastic and hardening regions. The bulk modulus increases with the initial densification and will undergo a rapid increase after complete densification. The yield pressure varies from 5 to 12 GPa for different densified samples. In addition, the Si–O–Si bond angle reduces during elastic deformation under compression, and 5-fold Si will increase linearly in the plastic deformation. In the hardening region, the peak splitting and the new peak are both found on the Si–Si and O–O pair radial distribution functions, where the 6-fold Si is increased. Instead, the lateral displacement of the atoms always varies linearly with strain, without evident periodic characteristic. As is expected, the samples are permanently densified after release from the plastic region, and the maximum density of recovered samples is about 2.64 g/cm^3, which contains 15 % 5-fold Si, and the Si–O–Si bond angle is less than the ordinary silica glass. All these findings are of great significance for understanding the deformation process of densified silica glass.
基金Project supported by the National Key Research and Development Program of China(Grant No.2018YFC0808800)the Natural Science Foundation of Jiangsu Higher Education Institutions,China(Grant No.17KJA460002)the“Six Talent Peaks”of Jiangsu Province,China(Grant No.GDZB-002)。
文摘Atomistic simulations are carried out to investigate the nano-indentation of single crystal Cu and the sliding of the Cu-Zn alloy.As the contact zone is extended due to adhesive interaction between the contact atoms,the contact area on a nanoscale is redefined.A comparison of contact area and contact force between molecular dynamics(MD)and contact theory based on Greenwood-Williamson(GW)model is made.Lower roughness causes the adhesive interaction to weaken,showing the better consistency between the calculated results by MD and those from the theoretical model.The simulations of the sliding show that the substrate wear decreases with the mol%of Zn increasing,due to the fact that the diffusion movements of Zn atoms in substrate are blocked during the sliding because of the hexagonal close packed(hcp)structure of Zn.
基金Project supported by the National Natural Science Foundation of China (Grant No.12272118)the National Key Research and Development Program of China (Grant No.2022YFE03030003)。
文摘The tension and compression of face-centered-cubic high-entropy alloy(HEA) nanowires are significantly asymmetric, but the tension–compression asymmetry in nanoscale body-centered-cubic(BCC) HEAs is still unclear. In this study,the tension–compression asymmetry of the BCC Al Cr Fe Co Ni HEA nanowire is investigated using molecular dynamics simulations. The results show a significant asymmetry in both the yield and flow stresses, with BCC HEA nanowire stronger under compression than under tension. The strength asymmetry originates from the completely different deformation mechanisms in tension and compression. In compression, atomic amorphization dominates plastic deformation and contributes to the strengthening, while in tension, deformation twinning prevails and weakens the HEA nanowire.The tension–compression asymmetry exhibits a clear trend of increasing with the increasing nanowire cross-sectional edge length and decreasing temperature. In particular, the compressive strengths along the [001] and [111] crystallographic orientations are stronger than the tensile counterparts, while the [110] crystallographic orientation shows the exactly opposite trend. The dependences of tension–compression asymmetry on the cross-sectional edge length, crystallographic orientation,and temperature are explained in terms of the deformation behavior of HEA nanowire as well as its variations caused by the change in these influential factors. These findings may deepen our understanding of the tension–compression asymmetry of the BCC HEA nanowires.
基金the National Key Research and Development Program of China(No.2016YFB0701304 and 2017YFB0306201)the Natural Science Foundation of China(Nos.51671195 and 91960202)+4 种基金the Frontier and Key Projects of the Chinese Academy of Sciences(Nos.QYZDJ-SSW-JSC031-01 and XXH13506-304)the Natural Science Foundation of Liaoning(No.20180510032)the Aeronautical Science Foundation of China(No.20160292002)the Strategic Priority Research Program of Chinese Academy of Sciences(No.XDC01000000)The Project is sponsored by the“Liaoning BaiQianWan”Talents Program。
文摘As one of the fundamental outcomes of dislocation self-interaction,dislocation dipoles have an important influence on the plastic deformation of materials,especially on fatigue and creep.In this work,superdislocation dipoles inγ-TiAl andα_(2)-Ti_(3)Al were systematically investigated by atomistic simulations,with a variety of dipole heights,orientations and annealing tempe ratures.The results indicate that non-screw super-dipoles transform into locally stable dipolar or reconstructed cores at low temperature,while into isolated or interconnected point defect clusters and stacking fault tetrahedra at high temperature via short-range diffu sion.Non-screw super-dipoles inγ-TiAl andα_(2)-Ti_(3)Al exhibit similar features as fcc and hcp metals,respectively.Generally,over long-term annealing where diffusion is significant,60°superdipoles inγ-TiAl are stable,whereas the stability of super-dipoles inα2-Ti3 Al increases with dipole height and orientation angle.The influence on mechanical properties can be well evaluated by integrating these results into mesoscale or constitutive models.
基金supported by National Natural Science Foundation of China (GrantNos.11072026 and 10632020)the Fundamental Research Funds for the Central Universities, and finalized during a sabbatical leave of D.S. at the Graduate Institute of Ferrous Technology (G.I.F.T.) of POSTECHPohang, Korea as part of an International Outgoing Fellowship (Marie Curie Actions) of the 7th Programme of the European Commission
文摘The deformation behavior in magnesium single crystal under c-axis tension is investigated in a temperature range between 250 K and 570 K by molecular dynamics simulations. At a low temperature, twinning and shear bands are found to be the main deformation mechanisms. In particular, the {102} tension twins with the reorientation angle of about 90 °are observed in the simulations. The mechanisms of {102} twinning are illustrated by the simulated motion of atoms. Moreover, grain nucleation and growth are found to be accompanied with the {102} twinning. At temperatures above 450 K, the twin frequency decreases with increasing temperature. The {102} extension twin almost disappears at the temperature of 570 K. The non-basal slip plays an important role on the tensile deformation in magnesium single crystal at high temperatures.
基金The project supported by the National Natural Science Foundation of China
文摘Coupled atomistic/dislocation/continuum simulation of interfacial fracture is performed in this paper.The model consists of a nanoscopic core made by atomistic assembly and a surrounding elastic continuum with discrete dislocations. Atomistic dislocations nucleate from the crack tip and move to the continuum layer where they glide according to the dislocation dynamics curve.An atoms/continuum overlapping belt is devised to facilitate the transition between the two scales.The continuum constraint on the atomic assembly is imposed through the mechanics at- mosphere along the overlapping belt.Transmissions of mechanics parameters such as displacements,stresses,masses and momenta across the belt are realized.The present model allows us to explore interfacial fracture processes under different mode mixity.The effect of atomistic zigzag interface on the fracture process is revealed:it hinders dislocation emission from the crack tip,especially under high mode mixity.
基金Bin Li gratefully thank support from the U.S.National Science Foundation(CMMI-1635088).
文摘It is well known that precipitation hardening in magnesium(Mg)alloys is far less effective than in aluminum alloys.Thus,it is important to understand the surface and interfacial structure and energetics between precipitates and matrix.In upscale modeling of magnesium alloys,these energy data are of great significance.In this work,we calculated the surface and interfacial energies of Mg_(17)Al_(12)-Mg system by carefully selecting the surface or interface termination,using atomistic simulations.The results show that,the higher fraction of Mg atoms on the surface,the lower the surface energy of Mg_(17)Al_(12).The interfacial energy of Mg/Mg_(17)Al_(12)was calculated in which the Burgers orientation relationship(OR)was satisfied.It was found that the(011)P|(0002)Mg interface has the lowest interfacial energy(248 mJ/m 2).Because the Burgers OR breaks when{10¯12}twin occurs,which reorients the matrix,the interfacial energy for Mg_(17)Al_(12)and a{10¯12}twin was also calculated.The results show that after twinning,the lowest interfacial energy increases by 244 mJ/m^(2),and the interface becomes highly incoherent due to the change in orientation relationship between Mg_(17)Al_(12)and the matrix.
文摘Driven by the increasing demand for electrochemical energy storage,lithium ion and lithium batteries have been the subject of tremendous scientific endeavors for decades.However,limited energy density,which is bottlenecked by available high-density cathode materials,has become a critical issue to be solved.
基金Project supported by the National Magnetic Confinement Fusion Energy Research Project of China(Grant No.2015GB118001)the Fundamental Research Funds for the Central Universities,China(Grant No.DUT16RC(3)052)+1 种基金the National Basic Research Program of China(Grant No.2012CB619402)the NETL Project(Grant No.DE-FE0027776)
文摘A series of material parameters are derived from atomistic simulations and implemented into a phase field(PF) model to simulate void evolution in body-centered cubic(bcc) iron subjected to different irradiation doses at different temperatures.The simulation results show good agreement with experimental observations — the porosity as a function of temperature varies in a bell-shaped manner and the void density monotonically decreases with increasing temperatures; both porosity and void density increase with increasing irradiation dose at the same temperature. Analysis reveals that the evolution of void number and size is determined by the interplay among the production, diffusion and recombination of vacancy and interstitial.
文摘We analyze a large-scale molecular dynamics simulation of work hardening in a model system of a ductile solid. With tensile loading, we observe emission of thousands of dislocations from two sharp cracks. The dislocations interact in a complex way, revealing three fundamental mechanisms of work-hardening in this ductile material. These are (1) dislocation cutting processes, jog formation and generation of trails of point defects; (2) activation of secondary slip systems by Frank-Read and cross-slip mechanisms; and (3) formation of sessile dislocations such as Lomer-Cottrell locks. We report the discovery of a new class of point defects referred to as trail of partial point defects, which could play an important role in situations when partial dislocations dominate plasticity. Another important result of the present work is the rediscovery of the Fleischer-mechanism of cross-slip of partial dislocations that was theoretically proposed more than 50 years ago, and is now, for the first time, confirmed by atomistic simulation. On the typical time scale of molecular dynamics simulations, the dislocations self-organize into a complex sessile defect topology. Our analysis illustrates numerous mechanisms formerly only conjectured in textbooks and observed indirectly in experiments. It is the first time that such a rich set of fundamental phenomena have been revealed in a single computer simulation, and its dynamical evolution has been studied. The present study exemplifies the simulation and analysis of the complex nonlinear dynamics of a many-particle system during failure using ultra-large scale computing.
基金Project supported by Beijing Institute of Technology Research Fund Program for Young Scholars.
文摘Densification is a major feature of silica glass that has received widespread attention.This work investigates the fracture behavior of densified silica glass upon uniaxial tension based on atomistic simulations.It is shown that the tensile strength of the silica glass approximately experiences a parabolic reduction with the initial density,while the densified samples show a faster power growth with the increase of strain rate.Meanwhile,the fracture strain and strain energy increase significantly when the densification exceeds a certain threshold,but fracture strain tends to the same value and strain energy becomes closer for different densified samples at extreme high strain rate.Microscopic views indicate that all the cracks are formed by the aggregation of nanoscale voids.The transition from brittleness fracture to ductility fracture can be found with the increase of strain rate,as a few fracture cracks change into a network distribution of many small cracks.Strikingly,for the high densified sample,there appears an evident plastic flow before fracture,which leads to the crack number less than the normal silica glass at the high strain rate.Furthermore,the coordinated silicon analysis suggests that high strain rate tension will especially lead to the transition from 4-to 3-fold Si when the high densified sample is in plastic flow.
基金the support provided by the Deanship of Research Oversight and Coordination(DROC)at King Fahd University of Petroleum and Minerals(KFUPM),Saudi Arabia,for funding this work through Project No.DF191009The support provided by the Department of Civil and Environmental Engineering and Interdisciplinary Research Center for Construction and Building Materials at the Research Institute,KFUPM。
文摘Hydrated cement is one of the complex composite systems due to the presence of multi-scale phases with varying morphologies.Calcium silicate hydrate,which is the principal binder phase in the hydrated cement,is responsible for the stiffness,strength,and durability of Portland cement concrete.To understand the mechanical and durability behavior of concrete,it is important to investigate the interactions of hydrated cement phases with other materials at the nanoscale.In this regard,the molecular simulation of cement-based materials is an effective approach to study the properties and interactions of the cement system at the fundamental scale.Recently,many studies have been published regarding atomistic simulations to investigate the cement phases to define/explain the microscopic physical and chemical properties,thereby improving the macroscopic performance of hardened binders.The research in molecular simulation of cementitious systems involves researchers with multidisciplinary backgrounds,mainly in two areas:(1)cement chemistry,where the hydration reactions govern most of the chemical and physical properties at the atomic scale;and(2)computational materials science and engineering,where the bottom-up approach is required.The latter approach is still in its infancy,and as such,a study of the prevailing knowledge is useful,namely through an exhaustive literature review.This state-of-theart report provides a comprehensive survey on studies that were conducted in this area and cites the important findings.
基金the support from U.S.National Science Foundation (NSF) (CMMI-2016263,2032483)supported by National Science Foundation grant number ACI-1548562,on Bridges Pylon at Pittsburgh Supercomputing Center through TG-MAT200001the support provided by National Natural Science Foundation of China (51971168 and 52022076)。
文摘Pyramidal dislocations in magnesium (Mg) and other hexagonal close-packed metals play an important role in accommodating plastic strains along the c-axis.Bulk single crystal Mg only presents very limited plasticity in c-axis compression,and this behavior was attributed to out-of-plane dissociation of pyramidal dislocations onto the basal plane and resulted in an immobile dislocation configuration.In contrast,other simulations and experiments reported in-plane dissociation of pyramidal dislocations on their slip planes.Thus,the core structure and mode of dissociation of pyramidal dislocations are still not well understood.To better understand the dissociation behavior of pyramidal dislocations in Mg at room temperature,in this work,atomistic simulations were conducted to investigate four types of pyramidal dislocations at 300 K:edge and screw Py-Ⅰ on{1011},edge and screw Py-Ⅱ on{1122}by using a modified embedded atom method (MEAM) potential for Mg and anisotropic elasticity dislocation model.The results show that when energy minimization was performed before relaxation,in-plane dissociation of edge dislocations on respective pyramidal plane could be obtained at room temperature for all four types of dislocation.Without energy minimization,the edge dislocations dissociated out-of-plane onto the basal plane.Calculations of potential energy and hydrostatic stress of individual atoms at the edge dislocation core show that the extraordinarily high energy and atomic stresses in the as-constructed dislocation structures caused the out-of-plane dissociation onto the basal plane.The core structures of all four types of pyramidal dislocation after in-plane dissociation were analyzed by computing the distribution of the Burgers vector.