Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach

Abdelfateh Benmakhlouf, Nadhira Bioud, M. A. Ghebouli, M. Fatmi, Razan A. Alshgari, Saikh Mohammad, Mika Sillanpää

Research output: Contribution to journalArticlepeer-review

Abstract

The CsCl-structured MgCa intermetallic compound was examined through computational quantum mechanics, employing DFT methodology via CASTEP implementation. Analysis of volumetric energy correlations revealed fundamental parameters: a 3.868 Å lattice dimension, 27.99 GPa compressibility factor, and corresponding pressure coefficient of 3.70. The LDA framework produced crystallographic and mechanical flexibility values consistent with previously published computational findings. Thermophysical behavior was quantified using Debye quasi-harmonic approximations spanning thermal conditions (0–800 K) and compression states (0–10 GPa). Under standard reference conditions (P = 0 GPa, T = 0 K), the characteristic vibrational temperature parameter reached 319.23 K, exhibiting remarkable concordance with the independently calculated elastic-based estimate of 321.1 K.

Original languageEnglish
Article number18781
JournalScientific Reports
Volume15
Issue number1
DOIs
Publication statusPublished - Dec 2025
Externally publishedYes

Keywords

  • DFT, Ab-initio calculations
  • Elastic constants
  • MgCa intermetallic compound
  • Structural and thermodynamic properties

ASJC Scopus subject areas

  • Multidisciplinary

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