Elastic properties of superconducting MAX phases from first principles calculations

TL;DR

This study uses first-principles density functional theory to systematically analyze the elastic properties of all known superconducting MAX phases, providing detailed mechanical parameters and comparisons with existing data.

Contribution

It offers a comprehensive first-principles analysis of elastic properties for all known superconducting MAX phases, including new calculations of elastic constants and related mechanical indicators.

Findings

Calculated elastic constants and anisotropy indicators

Derived bulk, shear, Young's moduli, and Poisson's ratio

Compared results with experimental and theoretical data

Abstract

Using first-principles density functional calculations, a systematic study on the elastic properties for all known superconducting MAX phases (Nb2SC, Nb2SnC, Nb2AsC, Nb2InC, Mo2GaC and Ti2InC) was performed. As a result, the optimized lattice parameters, independent elastic constants, indicators of elastic anisotropy and brittle/ductile behavior as well as the so-called machinability indexis were calculated. We derived also bulk and shear moduli, Young's moduli, and Poisson's ratio for ideal polycrystalline MAX aggregates. The results obtained were discussed in comparison with available theoretical and experimental data and elastic parameters for other layered superconductors.