# Ab initio vibrational free energies including anharmonicity for multicomponent alloys

## TL;DR

This paper introduces a density-functional-theory based method combining thermodynamic integration and machine learning to accurately compute anharmonic vibrational free energies in complex multicomponent alloys.

## Contribution

It presents a novel, efficient approach to include anharmonic effects in vibrational free energy calculations for chemically complex alloys.

## Key findings

- Successfully computed anharmonic free energy for VNbMoTaW alloy
- Demonstrated the method's accuracy and efficiency
- Provides a new tool for thermodynamic modeling of alloys

## Abstract

A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of thermodynamic integration and a machine-learning potential. We demonstrate the performance of the approach by computing the anharmonic free energy of the prototypical five-component VNbMoTaW refractory high entropy alloy.