Effect of twin boundary on nanoimprint process of bicrystal Al thin film studied by molecular dynamics simulation

The effects of a twin boundary（TB） on the mechanical properties of two types of bicrystal Al thin films during the nanoimprint process are investigated by using molecular dynamics simulations.The results indicate that for the TB direction parallel to the imprinting direction,the yield stress reaches the maximum for the initial dislocation nucleation when the mould directly imprints to the TB,and the yield stress first decreases with the increase of the marker interval and then increases.However,for the TB direction perpendicular to the imprinting direction,the effect of the TB location to the imprinting forces is very small,and the yield stress is greater than that with the TB direction parallel to the imprinting direction.The results also demonstrate that the direction of the slip dislocations and the deformation of the thin film caused by spring-back are different due to various positions and directions of the TB.

Temperature effect on nanotwinned Ni under nanoindentation using molecular dynamic simulation

Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced critical load and hardness compared to nc-Ni,where perfect,stair-rod and Shockley dislocations are activated at (111),(111) and (111) slip planes in nt-Ni compared to only SSockley dislocation nucleation at (111) and (111) slip planes of nc-Ni.The nt-Ni exhibits a less significant indentation size effect in comparison with nc-Ni due to the dislocation slips hindrance of the twin boundary.The atomic deformation associated with the indentation size effect is investigated during dislocation transmission.Different from the decreasing partial slips parallel to the indenter surface in nc-Ni with increasing temperature,the temperaturedependent atomic deformation of nt-Ni is closely related to the twin boundary:from the partial slips parallel to the twin boundary (~10 K),to increased confined layer slips and decreased twin migration(300 K–600 K),to decreased confined layer slips and increased dislocation interaction of dislocation pinning and dissociation (900 K–1200 K).Dislocation density and atomic structure types through quantitative analysis are implemented to further reveal the above-mentioned dislocation motion and atomic structure alteration.Our study is helpful for understanding the temperature-dependent plasticity of twin boundary in nanotwinned materials.

In situ TEM observations and molecular dynamics simulations of deformation defect activities in Mg via nanoindentation

In this work, we performed in situ nanoindentation in TEM to capture the real-time dislocation and twinning activities in pure Mg during loading and unloading. We demonstrated that the screw component of dislocations glides continuously, while the edge components rapidly become sessile during loading. The twin tip propagation is intermittent, whereas the twin boundary migration is more continuous. During unloading, we observed the elastic strain relaxation causes both dislocation retraction and detwinning. Moreover,we note that the plastic zone comprised of dislocations in Mg is well-defined, which contrasts with the diffused plastic zones observed in face-centered cubic metals under the nanoindentation impressions. Additionally, molecular dynamics simulations were performed to study the formation and evolution of deformation-induced crystallographic defects at the early stages of indentation. We observed that,in addition to dislocations, the I1stacking fault bounded with a <1/2c+p> Frank loop can be generated from the plastic zone ahead of the indenter, and potentially serve as a nucleation source for abundant dislocations observed experimentally. These new findings are anticipated to provide new knowledge on the deformation mechanisms of Mg, which are difficult to obtain through conventional ex situ approaches. These observations may serve as a baseline for simulation work that investigate the dynamics of dislocation slip and twinning in Mg and alloys.

Mechanical property and deformation mechanism of gold nanowire with non-uniform distribution of twinned boundaries:A molecular dynamics simulation study

The mechanical property and deformation mechanism of twinned gold nanowire with non-uniform distribution of twinned boundaries(TBs)are studied by the molecular dynamics(MD)method.It is found that the twin boundary spacing(TBS)has a great effect on the strength and plasticity of the nanowires with uniform distribution of TBs.And the strength enhances with the decrease of TBS,while its plasticity declines.For the nanowires with non-uniform distribution of TBs,the differences in distribution among different TBSs have little effect on the Young's modulus or strength,and the compromise in strength appears.But the differences have a remarkable effect on the plasticity of twinned gold nanowire.The twinned gold nanowire with higher local symmetry ratio has better plasticity.The initial dislocations always form in the largest TBS and the fracture always appears at or near the twin boundaries adjacent to the smallest TBS.Some simulation results are consistent with the experimental results.

Effect of grain boundary sliding on the toughness of ultrafine grain structure steel: A molecular dynamics simulation study

Molecular dynamics simulations are carried out to investigate the mechanisms of low-temperature impact toughness of the ultrafine grain structure steel. The simulation results suggest that the sliding of the {001 }/{ 110} type and { 110}/{ 111 } type grain boundary can improve the impact toughness. Then, the mechanism of grain boundary sliding is studied and it is found that the motion of dislocations along the grain boundary is the underlying cause of the grain boundary sliding. Finally, the sliding of the grain boundary is analyzed from the standpoint of the energy. We conclude that the measures which can increase the quantity of the {001}/{110} type and {110}/{ 111} type grain boundary and elongate the free gliding distance of dislocations along these grain boundaries will improve the low-temperature impact toughness of the ultrafine grain structure steel.

MOLECULAR DYNAMICS SIMULATION OF ENTROPY AND SURFACE TENSION FOR GRAIN BOUNDARY OF α-Fe

The grain boundary is an interface and the surface tension is one of its important thermodynamic properties. In this paper, the surface tension of the Σ9 grain boundary for α-Fe at various temperatures and pressures is calculated by means of Computer Molecular Dynamics (CMD). The results agree satisfactorily with the experimental data. It. is shown that the contribution of entropy to surface tension of grain boundary can be ignored.

A Molecular Dynamics Simulation for Periodic Boundary Condition in the Bending Process of Ag／Ni Composite Interfaces

Ａ ＭｏｌｅｃｕｌａｒＤｙｎａｍｉｃｓＳｉｍｕｌａｔｉｏｎｆｏｒＰｅｒｉｏｄｉｃ ＢｏｕｎｄａｒｙＣｏｎｄｉｔｉｏｎｉｎｔｈｅＢｅｎｄｉｎｇＰｒｏｃｅｓｓｏｆＡｇ／ＮｉＣｏｍｐｏｓｉｔｅＩｎｔｅｒｆａｃｅｓＬＵＯＸｕａｎ；ＦＥＩＷｅｉｄｏｎｇ；ＱＩＡ...

Investigation of mechanical properties of twin gold crystal nanowires under uniaxial load by molecular dynamics method

Twin gold crystal nanowires, whose loading direction is parallel to the twin boundary orientation, are simulated.We calculate the nanowires under tensile or compressive loads, different length nanowires, and different twin boundary nanowires respectively. The Young modulus of nanowires under compressive load is about twice that under tensile load.The compressive properties of twin gold nanowires are superior to their tensile properties. For different length nanowires,there is a critical value of length with respect to the mechanical properties. When the length of nanowire is greater than the critical value, its mechanical properties are sensitive to length. The twin boundary spacing hardly affects the mechanical properties.

Molecular Dynamics Simulation of Grain Refinement in a Polycrystalline Material under Severe Compressive Deformation

Grain refinement in a polycrystalline material resulting from severe compressive deformation was simulated using molecular dynamics. A simplified model with four square grains surrounded by periodic boundaries was prepared, and compressive deformation was imposed by shortening the length in the y direction. The model first deformed elastically, and the compressive stress increased monotonically. Inelastic deformation was then initiated, and the stress decreased drastically. At that moment, dislocation or slip was initiated at the grain boundaries or triple junction and then spread within the grains. New grain boundaries were then generated in some of the grains, and sub-grains appeared. Finally, a microstructure with refined grains was obtained. This process was simulated using two types of grain arrangements and three different combinations of crystal orientations. Grain refinement generally proceeded in a similar fashion in each scenario, whereas the detailed inelastic deformation and grain refinement behavior depended on the initial microstructure.

Interaction of point defects with twin boundaries in Au: A molecular dynamics study

The molecular dynamics simulation technique with many-body and semi-empirical potentials （based on the embedded atom method potentials） has been used to calculate the interactions of point defects with （1 1 1）, （1 1 3）, and （1 2 0） twin boundaries in Au at different temperatures. The interactions of single-, di-, and tri-vacancies （at on- and off-mirror sites） with the twin interfaces at 300 K are calculated. All vacancy clusters are favorable at the on-mirror arrangement near the （1 1 3） twin boundary. Single- and di-vacancies are more favorable at the on-mirror sites near the （1 1 l） twin boundary, while they are favorable at the oft-mirror sites near the （1 2 0） twin boundary. Almost all vacancy clusters energetically prefer to lie in planes closest to the interface rather than away from it, except for tri-vacancies near the （1 2 0） interface at the off-mirror site and for 3.3 and 3.4 vacancy clusters at both sites near the （1 1 1） interface, which are favorable away from the interface. The interaction energy is high at high temperatures.

The wrinkling and buckling of graphene induced by nanotwinned copper matrix:A molecular dynamics study

The three-dimensional(3D)graphene-based materials have raised significant interest due to excellent catalytic performance and unique electronic properties,while the preparation of uniform and stable 3D graphene structures remains a challenge.In this paper,using molecular dynamics simulations,we found that the nanotwinned copper(nt-Cu)matrix with small twin spacing can induce the wave-shaped wrinkling and sawtooth-shaped buckling graphene structures under uniaxial compression.The nt-Cu matrix possesses a symmetrical lattice structure for the lattice rotation with the dislocation annihilation,resulting in the transition of sandwiched graphene from 2D to 3D structures with good uniformity.The newly formed twin boundaries(TBs)in the nt-Cu matrix improve the resistance of graphene against the out-of-plane deformation so that graphene can maintain a stable wrinkling or buckling morphology in a wide strain range.These 3D texturing structures show great flexibility and their micro parameters can be controlled by applying different compressive strains.Furthermore,we propose a simple sliding method for decoupling graphene from the nt-Cu matrix without any damage.This work provides a novel strategy to induce and transfer the uniform wrinkling and buckling of graphene,which may expand the application of graphene in energy storage and catalysts.

Crack propagation mechanism of γ-TiAl alloy with pre-existing twin boundary

The deformation and failure mechanisms of γ-TiAl alloy with pre-existing crack and twin boundary are investigated by using molecular dynamics simulation. The effects of the crack position on the deformation and failure mechanisms of γ-TiAl specimen are analysed through the snapshots of crack propagation, microstructure of crack tip and stress-strain curves. The simulation results show that the dislocation motion is impeded, the good ductility can be maintained and the strength would be improved simultaneously by the twin boundary. The microstructure evolution of crack tip would change with crack positions. Essentially,the deformation behaviour mainly results from the reaction of dislocation-dislocation, dislocation-twin and twin-twin. Besides,the hierarchical twin is a main plastic deformation mechanism leading to strength of γ-TiAl specimen enhancement with noncompromising ductility and strain hardening. Based on stress-strain curves, it can be concluded that the yield strength varies with crack positions. They are the determinant factors for variation of the yield strength with different crack positions such as dislocation behaviour, stacking fault and hierarchical twin. The ductile-brittle transition associated with the dislocation motion and the decohesion failure of crack tip atom can be observed from the lower boundary crack and the center crack models. The crack propagation caused by the coalescent of the void and the crack tip is the main failure mechanism of γ-TiAl specimen. In addition, the results reveal that the mechanism of crack propagation would be influenced by pre-existing twin boundary which can prevent the crack propagation and improve the fracture toughness.

Effect of Pressure on Boundary Slip of Thin Film Lubrication Using Atomistic Simulation

Mechanical systems on all length scales may be subjected to nanoscale thin film lubrication(TFL). Molecular dynamics(MD) simulations were conducted to investigate the lubrication mechanism and boundary slip of squalane confined in nanogap at 293 K with two different film thicknesses and a wide range of pressures. The molecular distribution, density and velocity profiles of squalane were analyzed. The results show that the lubricant atoms tend to form layers parallel to the wall, but the lubricant molecules orient randomly throughout the film in the directions both parallel and perpendicular to the wall. Most squalane molecules appear twisted and folded, and extend to several atomic layers so that there are no slips between lubricant layers. The distances between the lubricant layers are irregular rather than broadening far away from the walls. The boundary slip at the interface of bcc Fe(001) and squalane only occurs at high pressure because of the strong nonbond interactions between lubricant atoms and wall atoms. The tendency of boundary slip is more obvious for films with thinner film thickness. According to the simulations, the relationship between the slip length and the pressure is given.

Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication, and hydrodynamic lubrication on the atomistic level

Lubricated contact processes are studied using classical molecular dynamics simulations for determining the entire range of the Stribeck curve.Therefore,the lateral movement of two solid bodies at different gap height are studied.In each simulation,a rigid asperity is moved at constant height above a flat iron surface in a lubricating fluid.Both methane and decane are considered as lubricants.The three main lubrication regimes of the Stribeck curve and their transition regions are covered by the study:Boundary lubrication(significant elastic and plastic deformation of the substrate),mixed lubrication(adsorbed fluid layer dominates the process),and hydrodynamic lubrication(shear flow is set up between the surface and the asperity).We find the formation of a tribofilm in which lubricant molecules are immersed into the metal surface—not only in the case of scratching,but also for boundary lubrication and mixed lubrication.The formation of a tribofilm is found to have important consequences for the contact process.Moreover,the two fluids are found to show distinctly different behavior in the three lubrication regimes:For hydrodynamic lubrication(large gap height),decane yields a better tribological performance;for boundary lubrication(small gap height),decane shows a larger friction coefficient than methane,which is due to the different mechanisms observed for the formation of the tribofilm;the mixed lubrication regime can be considered as a transition regime between the two other regimes.Moreover,it is found that the nature of the tribofilm depends on the lubricant:While methane particles substitute substrate atoms sustaining mostly the crystalline structure,the decane molecules distort the substrate surface and an amorphous tribofilm is formed.

Hardening effects of sheared precipitates on {1121} twinning in magnesium alloys

The interactions between a plate-like precipitate and two twin boundaries(TBs)({1012},{1121}) in magnesium alloys are studied using molecular dynamics(MD) simulations. The precipitate is not sheared by {1012} TB, but sheared by {1121} TB. Shearing on the(110) plane is the predominant deformation mode in the sheared precipitate. Then, the blocking effects of precipitates with different sizes are studied for {1121} twinning. All the precipitates show a blocking effect on {1121} twinning although they are sheared, while the blocking effects of precipitates with different sizes are different. The blocking effect increases significantly with the increasing precipitate length(in-plane size along TB) and thickness, whereas changes weakly as the precipitate width changes. Based on the revealed interaction mechanisms, a critical twin shear is calculated theoretically by the Eshelby solutions to determine which TB is able to shear the precipitate. In addition, an analytical hardening model of sheared precipitates is proposed by analyzing the force equilibrium during TB-precipitate interactions. This model indicates that the blocking effect depends solely on the area fraction of the precipitate cross-section, and shows good agreement with the current MD simulations. Finally, the blocking effects of plate-like precipitates on the {1012} twinning(non-sheared precipitate), {1121} twinning(sheared precipitate) and basal dislocations(non-sheared precipitate) are compared together. Results show that the blocking effect on {1121} twinning is stronger than that on {1012} twinning, while the effect on basal dislocations is weakest. The precipitate-TB interaction mechanisms and precipitation hardening models revealed in this work are of great significance for improving the mechanical property of magnesium alloys by designing microstructure.

孪晶取向对Au纳米线变形机制影响的模拟

本文采用分子动力学方法,阐明了Au纳米线各力学特性参数随孪晶取向角度的变化规律,以及不同变形机制发生的孪晶取向角度范围。结果表明:在较小孪晶取向角度下(0°<θ<90°),纳米线具有较高的强度,不全位错与孪晶面相互作用引起的应变局域化主导了其塑性变形;在中等孪晶取向角度下(18°≤θ≤75°),退孪生主导了Au纳米线塑性变形,尤其是30°≤θ≤60°时,完全退孪生引发的应变硬化,使得纳米线具有较高塑性;在较大孪晶取向角度下(75°<θ≤90°),纳米线具有较高的强度,但塑性较差,不全位错连续穿越孪晶界引起的位错链主导了Au纳米线塑性变形。

温度对金纳米线拉伸塑性变形影响的分子动力学模拟研究

小尺寸金(Au)纳米线因具有优异的力学性能而受到广泛关注。而之前的相关研究大多是在常温下进行,不同低温下的研究较少。研究金纳米线在低温下塑性变形行为,能够为其低温下的应用提供理论依据。本文采用分子动力学模拟的方法,研究了不同温度下菱形Au纳米线的力学行为,发现Au纳米线的强度和塑性变形能力会随温度降低而增大。另外,Au纳米线的塑性变形机制受温度影响会发生转变。在175~350 K时,其塑性变形机制主要为Shockley偏位错发射导致纳米线形成大量层错,之后出现切变和过早颈缩。在50~140 K时则转变为以偏位错发射为主,首先形成平滑的孪晶界并发生迁移,之后形成交叉的孪晶界并继续迁移,过程中生成大量孪晶,最终产生40.16%的均匀变形。

CuΣ15晶界结构低能化转变的微观机制研究

采用分子动力学模拟方法对CuΣ15晶界的结构转变过程进行了系统研究,发现在单轴拉伸作用下CuΣ15[112](512)晶界会向Σ11[112](131)晶界发生低能化结构转变。位错演化和原子运动轨迹分析表明,该结构转变过程主要在两种肖克莱不全位错b_(1)=1/6[211]和b_(3)=1/6[121]的共同作用下完成。首先b_(1)位错从与Σ15晶界六边形结构单元的5和6号原子处形核并发射,此后其在{111}面上滑移导致内禀型堆垛层错的形成;b_(3)位错随后在与b_(1)同样位置形核并发射,引起{111}面上原子二次重排,从而导致堆垛层错消失。在上述位错作用下,CuΣ15晶界中原本组成六边形结构单元的5和6号原子脱离晶界区域,沿{111}面进入晶粒内而变为体相原子,剩余4个原子则重新排列形成四边形结构单元;CuΣ15晶界由此逐步完成向Σ11晶界的结构低能化转变。

电场作用下硬脂酸作为有机摩擦改进剂的润滑行为的分子模拟

采用分子动力学模拟方法研究电场作用下硬脂酸作为有机摩擦改进剂的边界润滑行为,从分子尺度揭示硬脂酸在SiO_(2)表面的吸附和摩擦学特性.电场由表面电荷密度反映,其强度与方向决定了硬脂酸分子的极性基团与表面的相互作用强弱.微观构型、密度分布以及分子倾斜率等分析表明,表面正电荷促进硬脂酸形成致密、规则的吸附膜,负电荷下吸附膜结构疏松,表面零电荷时吸附膜无序.摩擦过程模拟表明,电荷密度由负向正增大时摩擦系数显著降低,即通过电场调控可实现摩擦系数降低和润滑性能提升.