Molecular dynamics (MD) is a powerful tool for modeling structural transformations in
metallic materials under irradiation, severe plastic deformation, laser processing, etc. The …

Nonlinear lattices support delocalized nonlinear vibrational modes (DNVMs) that are exact
solutions to the dynamical equations of motion dictated by the lattice symmetry. Since only …

Interatomic potentials are widely used in computational materials science, in particular for
simulations that are too computationally expensive for density functional theory (DFT). Most …

The field of machine learning-based interatomic potentials (ML-IAPs) has seen increasing
development in recent years. In this work, we compare three widely used ML-IAPs–the …

A physics-inspired, data-driven interatomic potential framework for multi-element system is
presented. This potential is based on the generalization of the embedded atom method …

A sensitivity analysis of the modified embedded atom method (MEAM) potential for body-
centered-cubic uranium and zirconium was performed in order to examine and understand …

To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

Advances in machine learning (ML) have enabled the development of interatomic potentials
that promise the accuracy of first principles methods and the low-cost, parallel efficiency of …

To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

This work describes the implementation of a new program, EAMLD, that allows the
calculation of static and vibrational contributions to the free energy of metals and alloys …