A simple theoretical model proposed recently to evaluate the ability of bulk materials to form single crystals is further tested via vast molecular dynamics simulations of growth for fcc （Ni, Cu, A1, Ar） and hcp （M...A simple theoretical model proposed recently to evaluate the ability of bulk materials to form single crystals is further tested via vast molecular dynamics simulations of growth for fcc （Ni, Cu, A1, Ar） and hcp （Mg） crystals, especially applied to the growth of bcc （Fe） crystal, showing that the validity of the model is independent of crystal types and the interaction potentials of the constitute atoms.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 10574030, and the Shanghai Leading Academic Discipline Project under Grant No B107.
文摘superhard 体积材料的设计要求预言他们的坚硬，质问为材料设计的当前的理论。由介绍压缩力量(CF ) 的一个概念，它为 fcc 经由 ab initio 计算被显示出(Ni， Cu，艾尔，红外， Rh， Au， Ag， Pd ) 并且有更大的 CF 的材料能有的 hcp Re 晶体更大的坚硬。因为 CF 的计算是容易的，这个方法可能证明一个方便方法评估最新设计的材料的坚硬。[从作者抽象]
基金supported by the National Natural Science Foundation of China (Grant No. 10574030)the Shanghai Leading Academic Discipline Project (Grant No. B107)
文摘A simple theoretical model proposed recently to evaluate the ability of bulk materials to form single crystals is further tested via vast molecular dynamics simulations of growth for fcc （Ni, Cu, A1, Ar） and hcp （Mg） crystals, especially applied to the growth of bcc （Fe） crystal, showing that the validity of the model is independent of crystal types and the interaction potentials of the constitute atoms.
