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.
@article{arxiv.1702.04660,
title = {Ab initio based empirical potential applied to tungsten at high pressure},
author = {Robert C. Ehemann and Jeremy W. Nicklas and Hyoungki Park and John W. Wilkins},
journal= {arXiv preprint arXiv:1702.04660},
year = {2017}
}