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


  • M Hemici Dosage Analysis and Characterization Laboratory (DAC), University Farhet Abbas of Setif 1, 19000, Algeria
  • T Chihi Research Unit on Emerging Materials (RUEM), University Farhet Abbas of Setif 1, 19000, Algeria
  • M A Ghebouli Research Unit on Emerging Materials (RUEM), University Farhet Abbas of Setif 1, 19000, Algeria
  • FATMI Messaoud Research Unit on Emerging Materials (RUEM), University Farhet Abbas of Setif 1, 19000, Algeria
  • B Ghebouli Laboratory of Studies Surfaces and Interfaces of Solids Materials, Department of Physics, Faculty of Sciences, University Ferhat Abbas of Setif 1, 19000, Algeria
  • S I Ahmad Department of Physics, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia



elastic stability; thermodynamic properties; Fe2Hf compound


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.


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How to Cite

Hemici, M, T Chihi, M A Ghebouli, FATMI Messaoud, B Ghebouli, and S I Ahmad. 2021. “Density Functional Prediction of the Structural, Elastic, Electronic, and Thermodynamic Properties of the Cubic and Hexagonal (c, H)-Fe2Hf”. Metallurgical and Materials Engineering 28 (2):171-86.



Modeling and simulation in metallurgical and materials engineering