Investigation of structural stability and elastic properties of Zrh and Zrh{sub 2}: A first principles study

Journal Article · Thu Apr 24 00:00:00 EDT 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4872493· OSTI ID:22271008

Kanagaprabha, S. ^[1]; Iyakutti, K. ^[2]

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1. Department of Physics, Kamaraj College, Tuticorin, Tamil nadu-628003 (India)
2. Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)

The electronic, structural and mechanical properties of ZrH and ZrH{sub 2} are investigated by means of first principles calculation based on density functional theory as implemented in VASP code with generalized gradient approximation. The calculated ground state properties are in good agreement with previous experimental and other theoretical results. Among the six crystallographic structures considered for ZrH, ZB phase is found to be the most stable phase, whereas ZrH{sub 2} is energetically stable in tetragonal structure at ambient condition. A structural phase transition from ZB→NaCl at a pressure 10 GPa is predicted for ZrH.

• OSTI ID: 22271008
• Journal Information: AIP Conference Proceedings, Vol. 1591, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
APPROXIMATIONS
COMPUTER CALCULATIONS
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
ELASTICITY
GROUND STATES
PHASE STABILITY
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
PRESSURE RANGE GIGA PA
TETRAGONAL LATTICES
V CODES
ZIRCONIUM HYDRIDES