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Title: Pressure and tension effects on mechanical properties of ZrAl{sub 2}

Structural, elastic, thermodynamic of ZrAl{sub 2} under pressure, ideal strength and deformation mode under tension are investigated by the first-principles method. The calculated structural parameters at zero pressure are in consistent with experiments. Under pressure, elastic constants and their pressure dependence are obtained using the static finite strain technique. ZrAl{sub 2} exhibits lower elastic anisotropy. The linear thermal expansion coefficient shows greater effects of temperature at lower pressure. The ideal tensile have been investigated by stress–strain calculations. Finally, the microscopic mechanism that determines the structural stability is studied using the results of electronic structure calculations. We propose that the weakening of Zr-Zr leads to the significant change of stress–strain curve at strain ∼0.27, and the breaking of Zr{sub 2}-Zr{sub 3} leads to the structural instability of ZrAl{sub 2} under large tensile strains.
Authors:
;  [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. China Institute of Atomic Energy, P. O. Box 275-7, Beijing 102413 (China)
  2. Department of Physics and Astronomy, Clemson University, Clemson, South Carolina, 29634 (United States)
  3. National Key Laboratory of Science and Technology on Reliability and Environment Engineering, Beijing Institute of Spacecraft Environment Engineering, Beijing 100094 (China)
  4. Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621900 (China)
  5. Department of Basic Courses, SouthWest JiaoTong University-Emei, Emei 614202 (China)
Publication Date:
OSTI Identifier:
22420175
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 4; Journal Issue: 11; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANISOTROPY; ELECTRONIC STRUCTURE; MECHANICAL PROPERTIES; PRESSURE DEPENDENCE; STRAINS; STRESSES; THERMAL EXPANSION