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| 1 | How to identify dislocations in molecular dynamics simulations?显示文摘Dislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals.With the development of computational facilities and technologies,the observations of dislocations at atomic level through numerical simulations are permitted.Molecular dynamics(MD)simulation suggests itself as a powerful tool for understanding and visualizing the creation of dislocations as well as the evolution of crystal defects.However,the numerical results from the large-scale MD simulations are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures.Thus,it is a big challenge for the beginners in this community to choose a proper method to start their investigations.In this review,we summarized and discussed up to twelve existing structure characterization methods in MD simulations of deformed crystal solids.A comprehensive comparison was made between the advantages and disadvantages of these typical techniques.We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing.It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing. | LI Duo WANG Feng Chao YANG Zhen Yu ZHAO Ya Pu | 2014 | Science China(Physics,Mechanics & Astronomy)2014，57，12： | 11 |
| 2 | Chip formation dependence of machining velocities in nano-scale by molecular dynamics simulations显示文摘In this study, molecular dynamics simulations were carried out to study the effect of machining velocities on the mechanism of chip formation in nano-metric copper. A wide range of cutting velocities was performed from 10 to 2000 m/s, and the microstructure's evolution from a crystalline state to an amorphous state was studied. At the low machining velocity, dislocations were generated from the surface in front of the tool, and the immobile dislocation deduced by the cross slip of dislocation was observed. At the high machining velocity, no crystal dislocation nucleated, but instead disorder atoms were found near the tool. Temperature near the tool region increased with the increasing machining velocities, and the temperature had an important effect on the phase transition of the crystal structure. | SU Hao TANG Qi Heng | 2014 | Science China(Technological Sciences)2014，57，12： | 5 |
| 3 | Atomic simulations of influence of twinning on crack propagation of Al显示文摘Molecular dynamics simulation was performed to investigate the influence of twin boundary(TB) spacing on crack propagation of Al.This study reveals the orientation of initial crack may affect the mechanism of crack growth obviously.TB strengthens Al when the crack orientation is parallel with TB because of the hinderance of TB to the emission of the dislocations.The results indicate that there is an optimal TB spacing for mechanical properties of the Al,exhibiting reverse HP(Hall-Petch) and HP effect when the TB spacing is near the critical TB spacing.Furthermore,we find that there is a yield strength hardening effect in nanotwinned Al when the crack orientation is perpendicular to the TB,and the Young's modulus is smaller in the nanotwinned Al than that of twin free Al.The studies also demonstrate that this distinctive deformation behavior is related to nucleation of dislocations and the repulsive force of TB to the dislocations and crack propagation,as well as the distance between the crack tip and the TB. | AN MinRong SONG HaiYang | 2013 | Science China(Physics,Mechanics & Astronomy)2013，56，10： | 4 |
| 4 | 旋转晶界角对孪晶铜力学性能影响的模拟研究显示文摘采用分子动力学模拟方法研究了旋转晶界角对铜孪晶纳米线拉伸加载下力学性能的影响。模拟采用多体紧束缚势函数描述铜原子间的相互作用。通过模拟结果,分析了单晶铜和孪晶铜之间的差异,以及不同旋转晶界角的铜孪晶纳米线的位错成核机制。结果表明:随着旋转晶界角的增加,铜纳米线的屈服强度减弱;当旋转晶界角较小时,界面上出现了成三角形网格的失配位错,随着旋转晶界角的增大,网格逐渐缩小甚至消失;旋转晶界角较大时,晶界处易于位错成核,且界面对位错的存储能力和阻碍作用均减弱,导致屈服强度减弱。 | 邹蓉 徐建刚 宋海洋 席欢 李国辉 | 2015 | 兵器材料科学与工程2015，38，5： | 2 |
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