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Title: First principle study of elastic and thermodynamic properties of ZrZn{sub 2} and HfZn{sub 2} under high pressure

A comprehensive investigation of the structural, elastic, and thermodynamic properties for Laves-phases ZrZn{sub 2} and HfZn{sub 2} are conducted using density functional total energy calculations combined with the quasi-harmonic Debye model. The optimized lattice parameters of ZrZn{sub 2} and HfZn{sub 2} compare well with available experimental values. We estimated the mechanical behaviors of both compounds under compression, including mechanical stability, Young's modulus, Poisson's ratio, ductility, and anisotropy. Additionally, the thermodynamic properties as a function of pressure and temperature are analyzed and found to be in good agreement with the corresponding experimental data.
Authors:
; ; ; ; ; ;  [1] ;  [2]
  1. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)
  2. Metallurgy and Materials Science Research Institute, Chulalongkorn University, Bangkok 10330 (Thailand)
Publication Date:
OSTI Identifier:
22277980
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; COMPARATIVE EVALUATIONS; COMPRESSION; DENSITY FUNCTIONAL METHOD; DUCTILITY; HAFNIUM ALLOYS; LATTICE PARAMETERS; LAVES PHASES; PHASE STABILITY; PRESSURE DEPENDENCE; THERMODYNAMIC PROPERTIES; YOUNG MODULUS; ZINC ALLOYS; ZIRCONIUM ALLOYS