First Principles Study on the Thermodynamic and Elastic Mechanical Stability of Mg<sub>2</sub>X (X = Si,Ge) Intermetallics with (anti) Vacancy Point Defects

First Principles Study on the Thermodynamic and Elastic Mechanical Stability of Mg<sub>2</sub>X (X = Si,Ge) Intermetallics with (anti) Vacancy Point Defects

In this paper, based on the density functional theory, through thermodynamic and mechanical stability criteria, the crystal cell model of intermetallic compounds with vacancy and anti-site point defects is constructed and the lattice constant, formation heat, binding energy, elastic constant, and el...

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Bibliographic Details
Main Authors: Yuhong Zhao, Jinzhong Tian, Guoning Bai, Leting Zhang, Hua Hou
Format: Article
Language:English
Published: MDPI AG 2020-03-01
Series:Crystals
Subjects:
intermetallic compounds
thermodynamic stability
elastic mechanical stability
mg<sub>2</sub>x (x = si, ge)
vacancy point defects
first principle method
Online Access:https://www.mdpi.com/2073-4352/10/3/234

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https://www.mdpi.com/2073-4352/10/3/234

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