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

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

DOI:https://doi.org/10.1063/1.4872513· OSTI ID:22269268

Sudhapriyanga, G.; Murugan, A.; Chinthia, A. Jemmy ^[1]; Kanagaprabha, S. ^[2]; Iyakutti, K. ^[3]

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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)

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.

• OSTI ID: 22269268
• 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

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