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Title: Structural phase transition and elastic properties of hafnium dihydride: A first principles study

The structural and elastic properties of Hafnium dihydride (HfH{sub 2}) are investigated by first principles calculation based on density functional theory using Vienna ab-initio simulation package (VASP). The calculated lattice parameters are in good agreement with the available results. A pressure induced structural phase transition from CaF{sub 2} to FeS{sub 2} phase is observed in HfH{sub 2} at 10.75 GPa. The calculated elastic constants indicate that this hydride is mechanically stable at ambient condition.
Authors:
; ; ; ;  [1] ;  [2] ;  [3]
  1. Department of Physics, N.M.S.S.V.N College, Madurai, Tamil Nadu-625019 (India)
  2. Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu-628003 (India)
  3. Department of Physics and Nanotechnology, SRM University, Chennai, Tamil Nadu-603203 (India)
Publication Date:
OSTI Identifier:
22269268
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CALCIUM FLUORIDES; DENSITY FUNCTIONAL METHOD; ELASTICITY; HAFNIUM; HAFNIUM HYDRIDES; IRON SULFIDES; LATTICE PARAMETERS; PHASE TRANSFORMATIONS; SIMULATION