Density functional prediction of the structural, elastic, electronic, and thermodynamic properties of the cubic and hexagonal (c, h)-Fe2Hf

The structural, elastic, electrical, and thermodynamic characteristics of Fe2Hf cubic and hexagonal phases with space group Fd-3m and P63/mmc are presented using the generalized gradient approximations. The k-points mesh density and plane-wave energy cut-off accomplish the energy convergence. The co...

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Published inMetallurgical & materials engineering Vol. 28; no. 2; pp. 171 - 186
Main Authors Hemici, M, Chihi, T, Ghebouli, M A, Messaoud, FATMI, Ghebouli, B, Ahmad, S I
Format Journal Article
LanguageEnglish
Published 30.06.2022
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Summary:The structural, elastic, electrical, and thermodynamic characteristics of Fe2Hf cubic and hexagonal phases with space group Fd-3m and P63/mmc are presented using the generalized gradient approximations. The k-points mesh density and plane-wave energy cut-off accomplish the energy convergence. The computed equilibrium parameters are closer to the theoretical data. The elastic tensor and crystal anisotropy of ultra-incompressible Fe2Hf are computed in a wide pressure range. The isothermal and adiabatic bulk modulus, as well as the heat capacity of Fe2Hf is successfully calculated utilizing the quasi-harmonic Debye Model. The Fd-3m and P63/mmc Fe2Hf structures are stable in the studied pressure range.
ISSN:2217-8961
2812-9105
DOI:10.30544/627