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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,Al,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. 相似文献
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High-temperature phases of solids are often dynamically stable only. First-principles study of point defects in such solids at 0 K is prohibited by their static instability, which results in random structures of the defect-containing supercell so that the total energy of the supercell is randomly affected by structural distortions far away from the defect. Taking cubic perovskite α-Cs Pb I3 as an example, we first present the problem incurred by the static instability and then propose an approac... 相似文献
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