Ab-initio Molecular Dynamics Simulations of Liquid Hg-Pb alloys

被引：0
|
作者：
Sharma, Nalini [1 ]
Thakur, Anil [2 ]
Ahluwalia, P. K. [1 ]
机构：
[1] Himachal Pradesh Univ, Dept Phys, Shimla 1771005, India
[2] Govt Coll Solan, Dept Phys, Reena 173212, India
来源：
SOLID STATE PHYSICS: PROCEEDINGS OF THE 58TH DAE SOLID STATE PHYSICS SYMPOSIUM 2013, PTS A & B | 2014年 / 1591卷
关键词：
Molecular Dynamics Simulation; Ab-initio Calculations; X-RAY-DIFFRACTION; METALS;
D O I：
10.1063/1.4872749
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-Pb alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-Pb mixtures (Hg30Pb70, Hg50Pb50 and Hg90Pb10) at 600K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and lead (l-Pb). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factor shows the presence of liquid state in the considered three alloys. Among the all considered alloys, Hg50Pb50 alloy shows presence of more chemical ordering and presence of hetero-coordination.
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收藏
页码：767 / 769
页数：3
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