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Title: First-principles investigation on mechanical, electronic, and thermodynamic properties of Mg{sub 2}Sr under high pressure

The structural, mechanical, electronic, and thermodynamic properties of Mg{sub 2}Sr with C14-type structure under pressures ranging from 0 to 40 GPa have been systematically studied within the framework of density functional theory in this work. The results at zero pressure were in good agreement with the available theoretical and experimental values. The pressure dependence of structure and elastic constants, elastic anisotropy, Cauchy pressure, melting points, and hardness was successfully calculated and discussed. In addition, the electronic density of states (DOSs) under various pressures were investigated. Debye temperature and the dependences of thermodynamic properties on temperature and pressure were also discussed in the present paper.
Authors:
; ; ; ;  [1]
  1. School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870 (China)
Publication Date:
OSTI Identifier:
22399328
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANISOTROPY; CRYSTAL STRUCTURE; DEBYE TEMPERATURE; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELASTICITY; ELECTRONIC STRUCTURE; HARDNESS; INTERMETALLIC COMPOUNDS; MAGNESIUM; MELTING POINTS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; STRONTIUM; TEMPERATURE DEPENDENCE