Issue 10, 2025

First-principles study of the ground-state properties of ternary borides with the Ru3B2X (X = Th, U) type structure: a comparative analysis

Abstract

The distinctive structural, mechanical, electrical, and thermophysical characteristics of the hexagonal Ru3B2X (X = Th, U) compounds make them appropriate for high-temperature and cutting-edge technological applications. Their ground-state features are investigated in this work using density functional theory (DFT). Ru3B2U exhibits higher stability than Ru3B2Th, confirming mechanical stability and advantageous formation in both compounds. Both Ru3B2Th and Ru3B2U show covalent bonding, moderate hardness, and ductility, with Ru3B2Th exhibiting better machinability and greater ductility. Metallic behavior and the characteristic Fermi surface features are highlighted by electronic band structure investigation, with Ru3B2Th exhibiting increased electronic conductivity. Although both compounds show strong covalent connections, uranium and thorium have distinct effects on bonding. Both compounds have high Debye temperatures and melting points indicating their strong bonding and thermal stability. Between the two compounds, Ru3B2Th is preferable for thermal insulation. Optical properties show that these compounds behave in an anisotropic manner and have modest reflectivity, which is compatible with their metallic electronic structure. Due to their high optical reflectivity in the infra-red (IR) region, they are also candidates for IR-shielding applications. This thorough analysis emphasizes their potential for uses demanding robust thermal, mechanical, and optical characteristics.

Graphical abstract: First-principles study of the ground-state properties of ternary borides with the Ru3B2X (X = Th, U) type structure: a comparative analysis

Supplementary files

Article information

Article type
Paper
Submitted
01 Feb 2025
Accepted
31 Mar 2025
First published
17 Apr 2025
This article is Open Access
Creative Commons BY license

Mater. Adv., 2025,6, 3293-3313

First-principles study of the ground-state properties of ternary borides with the Ru3B2X (X = Th, U) type structure: a comparative analysis

Md. R. Islam, P. Mondal and A. Chakraborty, Mater. Adv., 2025, 6, 3293 DOI: 10.1039/D5MA00091B

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