Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression  

作　　者：吴旻 杨永琪 王垚 Min Wu;Yong-Qi Yang;Yao Wang(College of Materials Science and Engineering,Zhejiang University of Technology,Hangzhou 310014,China;Shaoxing Research Institute,Zhejiang University of Technology,Shaoxing 312000,China)

机构地区：[1]College of Materials Science and Engineering,Zhejiang University of Technology,Hangzhou 310014,China [2]Shaoxing Research Institute,Zhejiang University of Technology,Shaoxing 312000,China

出　　处：《Chinese Physics B》2024年第7期476-481,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.51701180);the Foundation of the State Key Laboratory of Coal Conversion,China(Grant No.J22-23-103)。

摘　　要：The structural transformation from a liquid into a crystalline solid is an important subject in condensed matter physics and materials science. In the present study, first-principles molecular dynamics calculations are performed to investigate the structure and properties of aluminum during the solidification which is induced by cooling and compression. In the cooling process and compression process, it is found that the icosahedral short-range order is initially enhanced and then begin to decay, the face-centered cubic short-range order eventually becomes dominant before it transforms into a crystalline solid.

关 键 词：first-principles method molecular dynamics short-range order liquid aluminum 

分 类 号：O469[理学—凝聚态物理]