DFT based comparative analysis of physical properties of binary metallic diborides XB₂ (X = Cr, Mo and W)

2024/12/27 by Ahmed, Razu, Rana, Md. Sohel, Islam, Md. Sajidul +1
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Superconductivity (cond-mat.supr-con)

paper · doi:10.48550/arxiv.2412.19687

Abstract

Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and some thermophysical properties of XB₂ (X = Cr, Mo and W) binary metallic diborides in detail employing density functional theory based first-principles method. Many of the physical properties, including direction-dependent mechanical properties, optical properties, and thermo-mechanical properties are being investigated for the first time.

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