Pressure-dependent mechanical and thermodynamic properties of newly discovered cubic Na2He

TL;DR

This study investigates the pressure-dependent elastic, mechanical, and thermodynamic properties of the newly discovered Na2He compound using ab initio methods, providing insights into its stability and thermal characteristics under high pressure.

Contribution

It offers the first detailed analysis of Na2He’s properties under pressure, confirming its stability up to 500 GPa and calculating key thermodynamic parameters.

Findings

Na2He is mechanically stable up to 500 GPa.

Theoretical lattice parameters agree well with experimental data.

Thermodynamic properties like Debye temperature and melting point vary with pressure.

Abstract

Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties of this newly discovered Na2He by using ab initio technique. The calculation presents good accordance between the theoretical and experimental lattice parameters. Though the most stable structure of Na2He is found at 300 GPa, present study ensures the mechanical stability of this compound up to 500 GPa. However, the Debye temperature, melting temperature and minimum thermal conductivity of Na2He are also calculated and discussed at different pressure.