Article

First-principles studies on structure stability, segregation and work function of Mg doped different metal elements

2020-10-26

Abstract excerpt

The first-principles methods based on the density functional theory were employed to study the structural stability, segregation and work function of Mg doped with fourteen metal elements existing in human body. The calculated results show that there is a simple correlation between solid solution and segregation. Doping Sn, Y, Li, Gd, Nd, Sc and Zn atoms have a negative formation energy as well as a positive segre...

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Literature Corpus work: fac14775-b328-5c67-80db-27de653f9e1f
DOI: 10.22541/au.160373537.73495857/v1

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