Body centered phase of Cu at high temperature and pressure

TL;DR

This study investigates a body centered tetragonal phase of copper under high temperature and pressure using DFT and free energy calculations, revealing a metastable phase with higher thermal conductivity suitable for high-temperature engineering.

Contribution

It introduces a new metastable phase of copper with enhanced thermal properties, analyzed through combined DFT and Helmholtz free energy calculations.

Findings

Metastable body centered tetragonal Cu phase identified.

Higher thermal conductivity than FCC Cu.

Potential for high-temperature engineering applications.

Abstract

The existence of a body centered tetragonal phase of Cu has been investigated in this manuscript when the single crystal FCC Cu is subjected to both high pressure and high temperature. The results have been demonstrated through DFT calculations (which are typically done at 0 K) followed by Helmholtz free energy calculations (for high temperature). The new metastable phase of Cu demonstrates higher thermal conductivity compared to that of the FCC phase and thereby may be beneficial for high temperature engineering applications.