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<p>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&#xa0;K) and compression states (0–10 GPa). Under standard reference conditions (<i>P</i> = 0 GPa, T = 0&#xa0;K), the characteristic vibrational temperature parameter reached 319.23&#xa0;K, exhibiting remarkable concordance with the independently calculated elastic-based estimate of 321.1&#xa0;K.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年5月29日

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

摘要

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.