Interionic pair potentials and partial structure factors of compound-forming quaternary NaSn liquid alloy: First principle approach

Pramana

Anil Thakur1¹  P K Ahluwalia¹ 

[1] Physics Department, Himachal Pradesh University, Shimla 171 005, India$$

关键词: Liquid;    alloys;    compound;    quaternary;    ab-initio;    hard spheres.;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

In this paper formulae for partial structure factors have been used to study partial structure factors of compound-forming quaternary liquid alloys by considering Hoshino's m-component hard-sphere mixture, which is based on Percus-Yevic equation of Hiroike. Formulae are applied to NaSn (Na, Sn, NaSn, Na3Sn) which is considered as a quaternary liquid mixture with the formation of two compounds simultaneously. We have compared the total structure factors for ternary and quaternary alloys with experimental total structure factors which are found to be in good agreement. This suggests that, for suitable stoichiometric composition, two compounds are formed simultaneously. The hard-sphere diameters needed have been calculated using Troullier and Martins ab-initio pseudopotentials.

【 授权许可】

Unknown