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

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

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 facto...

Full description

Saved in:
Bibliographic Details
Main Authors: Abdelfateh Benmakhlouf, Nadhira Bioud, M. A. Ghebouli, M. Fatmi, Razan A. Alshgari, Saikh Mohammad, Mika Sillanpää
Format: Article
Language:English
Published: Nature Portfolio 2025-05-01
Series:Scientific Reports
Subjects:
MgCa intermetallic compound
DFT, Ab-initio calculations
Elastic constants
Structural and thermodynamic properties.
Online Access:https://doi.org/10.1038/s41598-025-03689-y
Tags: Add Tag
No Tags, Be the first to tag this record!

Internet

https://doi.org/10.1038/s41598-025-03689-y

Similar Items