Benmakhlouf Abdelfateh, Bioud Nadhira, Ghebouli M A, Fatmi M, Alshgari Razan A, Mohammad Saikh, Sillanpää Mika
Laboratory of Materials and Electronic SystemsFaculty of Sciences and Technology, Mohamed El Bachir El Ibrahimi University of Bordj BouArreridj, Bordj BouArreridj, 34000, Algeria.
Faculty of Sciences and Technology, University of Mohamed El Bachir El Ibrahimi-Bordj BouArreridj, Bordj BouArreridj, 34000, Algeria.
Sci Rep. 2025 May 29;15(1):18781. doi: 10.1038/s41598-025-03689-y.
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.
通过计算量子力学，采用基于CASTEP实现的密度泛函理论（DFT）方法，对CsCl结构的MgCa金属间化合物进行了研究。对体积能量相关性的分析揭示了基本参数：晶格尺寸为3.868 Å，压缩系数为27.99 GPa，相应的压力系数为3.70。局域密度近似（LDA）框架得出的晶体学和力学柔韧性值与先前发表的计算结果一致。使用德拜准谐波近似对热物理行为进行了量化，该近似涵盖了热条件（0 - 800 K）和压缩状态（0 - 10 GPa）。在标准参考条件（P = 0 GPa，T = 0 K）下，特征振动温度参数达到319.23 K，与独立计算的基于弹性的估计值321.1 K表现出显著的一致性。
