Using molecular dynamics simulations,the plastic deformation behavior of nanocrytalline Ti has been investigated under tension and compression normal to the{0001},{1010},and{1210}planes.The results indicate that the p...Using molecular dynamics simulations,the plastic deformation behavior of nanocrytalline Ti has been investigated under tension and compression normal to the{0001},{1010},and{1210}planes.The results indicate that the plastic deformation strongly depends on crystal orientation and loading directions.Under tension normal to basal plane,the deformation mechanism is mainly the grain reorientation and the subsequent deformation twinning.Under compression,the transformation of hexagonal-close packed(HCP)-Ti to face-centered cubic(FCC)-Ti dominates the deformation.When loading is normal to the prismatic planes(both{1010}and{1210}),the deformation mechanism is primarily the phase transformation among HCP,body-centered cubic(BCC),and FCC structures,regardless of loading mode.The orientation relations(OR)of{0001}HCP||{111}FCC and<1210>HCP||<110>FCC,and{1010}HCP||{110}FCC and<0001>HCP||<010>FCC between the HCP and FCC phases have been observed in the present work.For the transformation of HCP→BCC→HCP,the OR is{0001}α1||{110}β||{1010}α2(HCP phase before the critical strain is defined as α1-Ti,BCC phase is defined as β-Ti,and the HCP phase after the critical strain is defined as α2-Ti).Energy evolution during the various loading processes further shows the plastic anisotropy of nanocrystalline Ti is determined by the stacking order of the atoms.The results in the present work will promote the in-depth study of the plastic deformation mechanism of HCP materials.展开更多
In this paper, single-walled carbon nanotubes （SWCNTs） are studied through molecular dynamics （MD） simulation. The simulations are performed at temperatures of 1 and 300K separately, with atomic interactions chara...In this paper, single-walled carbon nanotubes （SWCNTs） are studied through molecular dynamics （MD） simulation. The simulations are performed at temperatures of 1 and 300K separately, with atomic interactions characterized by the second Reactive Empirical Bond Order （REBO） potential, and temperature controlled by a certain thermostat, i.e. by separately using the velocity scaling, the Berendsen scheme, the Nose-Hoover scheme, and the generalized Langevin scheme. Results for a （5,5） SWCNT with a length of 24.5 nm show apparent distortions in nanotube configuration, which can further enter into periodic vibrations, except in simulations using the generalized Langevin thermostat, which is ascribed to periodic boundary conditions used in simulation. The periodic boundary conditions may implicitly be applied in the form of an inconsistent constraint along the axis of the nanotube. The combination of the inconsistent constraint with the cumulative errors in calculation causes the distortions of nanotubes. When the generalized Langevin thermostat is applied, inconsistently distributed errors are dispersed by the random forces, and so the distortions and vibrations disappear. This speculation is confirmed by simulation in the case without periodic boundary conditions, where no apparent distortion and vibration occur. It is also revealed that numerically induced distortions and vibrations occur only in simulation of nanotubes with a small diameter and a large length-to-diameter ratio. When MD simulation is applied to a system with a particular geometry, attention should be paid to avoiding the numerical distortion and the result infidelity.展开更多
Computational e ciency and accuracy always conflict with each other in molecular dynamics(MD) simulations. How to enhance the computational e ciency and keep accuracy at the same time is concerned by each correspondin...Computational e ciency and accuracy always conflict with each other in molecular dynamics(MD) simulations. How to enhance the computational e ciency and keep accuracy at the same time is concerned by each corresponding researcher. However, most of the current studies focus on MD algorithms, and if the scale of MD model could be reduced, the algorithms would be more meaningful. A local region molecular dynamics(LRMD) simulation method which can meet these two factors concurrently in nanoscale sliding contacts is developed in this paper. Full MD simulation is used to simulate indentation process before sliding. A criterion called contribution of displacement is presented, which is used to determine the e ective local region in the MD model after indentation. By using the local region, nanoscale sliding contact between a rigid cylindrical tip and an elastic substrate is investigated. Two two?dimensional MD models are presented, and the friction forces from LRMD simulations agree well with that from full MD simulations, which testifies the e ectiveness of the LRMD simulation method for two?dimensional cases. A three?dimensional MD model for sliding contacts is developed then to show the validity of the LRMD simulation method further. Finally, a discussion is carried out by the principles of tribology. In the discussion, two two?dimensional full MD models are used to simulate the nanoscale sliding contact problems. The results indicate that original smaller model will induce higher equivalent scratching depth, and then results in higher friction forces, which will help to explain the mechanism how the LRMD simulation method works. This method can be used to reduce the scale of MD model in large scale simulations, and it will enhance the computational e ciency without losing accuracy during the simula?tion of nanoscale sliding contacts.展开更多
Hydrogen is a clean fuel with numerous sources,yet the hydrogen industry is plagued by hydrogen embrittlement(HE)issues during the storage,transportation,and usage of hydrogen gas.HE can compromise material performanc...Hydrogen is a clean fuel with numerous sources,yet the hydrogen industry is plagued by hydrogen embrittlement(HE)issues during the storage,transportation,and usage of hydrogen gas.HE can compromise material performance during service,leading to significant safety hazards and economic losses.In the current work,the influence of element Cr on the HE resistance of nanocrystalline Fe-Cr alloys under different hydrogen concentrations and strain rates was evaluated.With hybrid Monte Carlo(MC)and molecular dynamics(MD)simulations,it was found that Cr atoms were segregated at grain boundaries(GB)and inhibited the GB decohesion.Correspondingly,Cr segregation improved the strength and plasticity of the nanocrystalline Fe-Cr alloys,especially the HE resistance.Moreover,the Cr segregation reduced the diffusion coefficient of hydrogen and inhibited hydrogen-induced cracking.This work provided new insight into the development of iron-based alloys with high HE resistance in the future.展开更多
为模拟Fe75Cr12.5Mo12.5合金非晶/纳米晶化的整个过程,采用分子动力学方法,通过动力学弛豫、淬火和退火处理得到了Fe75Cr12.5Mo12.5合金的非晶/纳米晶态结构.采用径向分布函数(radius distribution function,RDF)和X线衍射图(X-ray diff...为模拟Fe75Cr12.5Mo12.5合金非晶/纳米晶化的整个过程,采用分子动力学方法,通过动力学弛豫、淬火和退火处理得到了Fe75Cr12.5Mo12.5合金的非晶/纳米晶态结构.采用径向分布函数(radius distribution function,RDF)和X线衍射图(X-ray diffraction,XRD),分析了模拟过程中各阶段的原子结构.结果表明:Fe75Cr12.5Mo12.5合金的非晶和纳米晶形成能力较强,添加非金属元素能进一步提高非晶形成能力.分子动力学模拟技术为铁基非晶/纳米晶的成分配比和工艺选择提供了理论依据.展开更多
Graphene oxide(GO)membranes have received considerable attention owing to their outstanding water-permeation properties;however,the effect of the membrane’s microstructures(such as the distribution of oxidized and pr...Graphene oxide(GO)membranes have received considerable attention owing to their outstanding water-permeation properties;however,the effect of the membrane’s microstructures(such as the distribution of oxidized and pristine regions)on the transport mechanism remains unclear.In this study,we performed molecular simulations to explore the permeation of a water-ethanol mixture using a new type of Janus GO membranes with different orientations of oxidized and pristine surfaces.The results indicate that the oxidized upper surface endows the GO membrane with considerable water-capture capability and the in-built oxidized interlayer promotes the effective vertical diffusion of water molecules.Consequently,using the optimized Janus GO membrane,infinite water selectivity and outstanding water flux(-40.9 kg·m^(-2) h^(-1))were achieved.This study contributes to explaining the role of oxidized regions in water permeation via GO membranes and suggests that Janus GO membranes could be used as potential candidates for water-ethanol separation.展开更多
基金The authurs are grateful to the National Natural Science Fourdation of China for financial support(Grants No.59871056,50171071 and 59831020)special funds for the Major State Basic Research Projects of china(Grants No.G2000067104)Dr.J.Y.Wang would tike to thank the Doctoral Foundation of Liaoning Province with the No.2001102009.
基金Project supported by the National Natural Science Foundation of China(Grant No.11572259)the Natural Science Foundation of Shaanxi Province,China(Grant Nos.2019JQ-827,2018JM1013,and 2018JQ5108)the Scientific Research Program Funded by Shaanxi Provincial Education Department,China(Grant No.19JK0672)。
文摘Using molecular dynamics simulations,the plastic deformation behavior of nanocrytalline Ti has been investigated under tension and compression normal to the{0001},{1010},and{1210}planes.The results indicate that the plastic deformation strongly depends on crystal orientation and loading directions.Under tension normal to basal plane,the deformation mechanism is mainly the grain reorientation and the subsequent deformation twinning.Under compression,the transformation of hexagonal-close packed(HCP)-Ti to face-centered cubic(FCC)-Ti dominates the deformation.When loading is normal to the prismatic planes(both{1010}and{1210}),the deformation mechanism is primarily the phase transformation among HCP,body-centered cubic(BCC),and FCC structures,regardless of loading mode.The orientation relations(OR)of{0001}HCP||{111}FCC and<1210>HCP||<110>FCC,and{1010}HCP||{110}FCC and<0001>HCP||<010>FCC between the HCP and FCC phases have been observed in the present work.For the transformation of HCP→BCC→HCP,the OR is{0001}α1||{110}β||{1010}α2(HCP phase before the critical strain is defined as α1-Ti,BCC phase is defined as β-Ti,and the HCP phase after the critical strain is defined as α2-Ti).Energy evolution during the various loading processes further shows the plastic anisotropy of nanocrystalline Ti is determined by the stacking order of the atoms.The results in the present work will promote the in-depth study of the plastic deformation mechanism of HCP materials.
基金Project supported by the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20060003025)the State Key Program for Basic Research of China (Grant No 2003CB716201)
文摘In this paper, single-walled carbon nanotubes （SWCNTs） are studied through molecular dynamics （MD） simulation. The simulations are performed at temperatures of 1 and 300K separately, with atomic interactions characterized by the second Reactive Empirical Bond Order （REBO） potential, and temperature controlled by a certain thermostat, i.e. by separately using the velocity scaling, the Berendsen scheme, the Nose-Hoover scheme, and the generalized Langevin scheme. Results for a （5,5） SWCNT with a length of 24.5 nm show apparent distortions in nanotube configuration, which can further enter into periodic vibrations, except in simulations using the generalized Langevin thermostat, which is ascribed to periodic boundary conditions used in simulation. The periodic boundary conditions may implicitly be applied in the form of an inconsistent constraint along the axis of the nanotube. The combination of the inconsistent constraint with the cumulative errors in calculation causes the distortions of nanotubes. When the generalized Langevin thermostat is applied, inconsistently distributed errors are dispersed by the random forces, and so the distortions and vibrations disappear. This speculation is confirmed by simulation in the case without periodic boundary conditions, where no apparent distortion and vibration occur. It is also revealed that numerically induced distortions and vibrations occur only in simulation of nanotubes with a small diameter and a large length-to-diameter ratio. When MD simulation is applied to a system with a particular geometry, attention should be paid to avoiding the numerical distortion and the result infidelity.
基金National Natural Science Foundation of China(Grant Nos.51675429,51205313)Fundamental Research Funds for the Central Universities of China(Grant No.3102014JCS05009)111 Project of China(Grant No.B13044)
文摘Computational e ciency and accuracy always conflict with each other in molecular dynamics(MD) simulations. How to enhance the computational e ciency and keep accuracy at the same time is concerned by each corresponding researcher. However, most of the current studies focus on MD algorithms, and if the scale of MD model could be reduced, the algorithms would be more meaningful. A local region molecular dynamics(LRMD) simulation method which can meet these two factors concurrently in nanoscale sliding contacts is developed in this paper. Full MD simulation is used to simulate indentation process before sliding. A criterion called contribution of displacement is presented, which is used to determine the e ective local region in the MD model after indentation. By using the local region, nanoscale sliding contact between a rigid cylindrical tip and an elastic substrate is investigated. Two two?dimensional MD models are presented, and the friction forces from LRMD simulations agree well with that from full MD simulations, which testifies the e ectiveness of the LRMD simulation method for two?dimensional cases. A three?dimensional MD model for sliding contacts is developed then to show the validity of the LRMD simulation method further. Finally, a discussion is carried out by the principles of tribology. In the discussion, two two?dimensional full MD models are used to simulate the nanoscale sliding contact problems. The results indicate that original smaller model will induce higher equivalent scratching depth, and then results in higher friction forces, which will help to explain the mechanism how the LRMD simulation method works. This method can be used to reduce the scale of MD model in large scale simulations, and it will enhance the computational e ciency without losing accuracy during the simula?tion of nanoscale sliding contacts.
基金supported by the National Key Research and Development Program of China(No.2022YFB3709000)the National Natural Science Foundation of China(Nos.52122408,52101019,51901013,and 52071023)H.H.Wu also thanks the financial support from the Fundamental Research Funds for the Central Universities(University of Science and Technology Beijing,No.06500135 and FRF-TP-2021-04C1).
文摘Hydrogen is a clean fuel with numerous sources,yet the hydrogen industry is plagued by hydrogen embrittlement(HE)issues during the storage,transportation,and usage of hydrogen gas.HE can compromise material performance during service,leading to significant safety hazards and economic losses.In the current work,the influence of element Cr on the HE resistance of nanocrystalline Fe-Cr alloys under different hydrogen concentrations and strain rates was evaluated.With hybrid Monte Carlo(MC)and molecular dynamics(MD)simulations,it was found that Cr atoms were segregated at grain boundaries(GB)and inhibited the GB decohesion.Correspondingly,Cr segregation improved the strength and plasticity of the nanocrystalline Fe-Cr alloys,especially the HE resistance.Moreover,the Cr segregation reduced the diffusion coefficient of hydrogen and inhibited hydrogen-induced cracking.This work provided new insight into the development of iron-based alloys with high HE resistance in the future.
文摘为模拟Fe75Cr12.5Mo12.5合金非晶/纳米晶化的整个过程,采用分子动力学方法,通过动力学弛豫、淬火和退火处理得到了Fe75Cr12.5Mo12.5合金的非晶/纳米晶态结构.采用径向分布函数(radius distribution function,RDF)和X线衍射图(X-ray diffraction,XRD),分析了模拟过程中各阶段的原子结构.结果表明:Fe75Cr12.5Mo12.5合金的非晶和纳米晶形成能力较强,添加非金属元素能进一步提高非晶形成能力.分子动力学模拟技术为铁基非晶/纳米晶的成分配比和工艺选择提供了理论依据.
基金This work was financially supported by the National Natural Science Foundation of China(Grant Nos.21922805,21776125).
文摘Graphene oxide(GO)membranes have received considerable attention owing to their outstanding water-permeation properties;however,the effect of the membrane’s microstructures(such as the distribution of oxidized and pristine regions)on the transport mechanism remains unclear.In this study,we performed molecular simulations to explore the permeation of a water-ethanol mixture using a new type of Janus GO membranes with different orientations of oxidized and pristine surfaces.The results indicate that the oxidized upper surface endows the GO membrane with considerable water-capture capability and the in-built oxidized interlayer promotes the effective vertical diffusion of water molecules.Consequently,using the optimized Janus GO membrane,infinite water selectivity and outstanding water flux(-40.9 kg·m^(-2) h^(-1))were achieved.This study contributes to explaining the role of oxidized regions in water permeation via GO membranes and suggests that Janus GO membranes could be used as potential candidates for water-ethanol separation.
