Electronic and Structural Analysis of U-Pt and Th-Pt Alloys: Unveiling Material Behaviours

Abstract

This study presents a thorough investigation into the electronic and structural characteristics of U-Pt and Th-Pt alloys, employing computational techniques. The analysis covers total energy and bulk modulus calculations, revealing the pivotal role of robust crystal structures in material hardness. U-Pt and Th-Pt alloys are identified as medium-hard materials suitable for wear-resistant applications. Electronic properties are scrutinized through band structures and density of states analysis. The band structure's influence on electrical and optical properties is highlighted, while density of states provides essential insights into quantum states within energy ranges. Notably, energetic degeneracy of U/Th-f and Pt-d states suggests covalent and metallic bonding interplay. Potentials and charge distribution are studied, unveiling bond formation nature. This study yields a comprehensive understanding of U-Pt and Th-Pt alloys, elucidating their intricate electronic and structural behaviours in strongly correlated materials.