First-principles study of Vickers hardness and thermodynamic properties of Ti3SnC2 polymorphs

TL;DR

This study uses first-principles calculations to analyze the Vickers hardness and thermodynamic properties of Ti3SnC2 polymorphs, revealing the role of covalent bonding and how properties vary with pressure and temperature.

Contribution

It provides a detailed first-principles analysis of Ti3SnC2 polymorphs' hardness and thermodynamic behavior, including pressure and temperature dependence, which was not previously explored.

Findings

High Vickers hardness due to covalent bonding

Thermodynamic properties vary systematically with pressure and temperature

Results agree with experimental and theoretical data

Abstract

We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic and metallic types. The strong covalent bonding is mainly responsible for high Vickers hardness of Ti3SnC2 polymorphs. Thermodynamic properties are studied using the quasi-harmonic Debye model. The variation of bulk modulus, thermal expansion co-efficient, specific heats, and Debye temperature with applied pressure (P) and temperature (T) are investigated systematically within the ranges of 0 - 50 GPa and 0 - 1000 K. The calculated results have been compared with available experimental and theoretical data.