论文期刊

Ab initio molecular dynamics study of the local atomic structures in monatomic metallic liquid and glass




作者: JC Zhang, C Chen, QX Pei, Q Wan, WX Zhang, ZD Sha
发表/完成日期: 2015-07-15
期刊名称: Materials & Design
期卷:
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论文简介
Abstract Monatomic metallic glasses (MGs), being the simplest glass formers, have been
obtained successfully in recent experiments, offering unique possibilities for studying the
local atomic structures in glasses. In this study, the atomic-level structures in tantalum (Ta)
liquid and Ta monatomic MG have been analyzed using ab initio molecular dynamics
simulations. A comparison of atomic structures in monatomic MGs and in multicomponent
MGs has been made. It is found that the dominant Voronoi polyhedra in Ta monatomic MG ...
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