# Ab initio based empirical potential applied to tungsten at high pressure

## TL;DR

This paper develops an ab initio derived empirical potential for tungsten that accurately predicts mechanical and structural properties under high pressure, validated against experiments and used to study phase transitions.

## Contribution

It introduces a spline-based empirical potential combining Stillinger-Weber and embedded-atom models derived from DFT data for tungsten.

## Key findings

- Accurately predicts elastic constants and phonons up to 100 GPa
- Replicates dislocation core structures and deformation twinning
- Models high-pressure bcc to fcc phase transition

## Abstract

Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. Accuracy of the potential is demonstrated by predictions of ideal shear, stacking fault, vacancy migration, elastic constants and phonons all between 0 and 100 GPa. Consistency with existing models and experiments is demonstrated by application to screw dislocation core structure and deformation twinning in a tungsten nanorod. Lastly, the potential is used to study the high-pressure bcc to fcc phase transition.