Decades of advancements in strategies for the calculation of atomic interactions have
culminated in a class of methods known as machine-learning interatomic potentials …

Calculations of dislocation-defect interactions are essential to model metallic strength, but
the required system sizes are at or beyond ab initio limits. Current estimates thus have …

The mechanical responses of single crystalline Body-Centered Cubic (BCC) metals, such as
molybdenum (Mo), outperform other metals at high temperatures, so much so that they are …

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

When a material is plastically deformed the majority of mechanical work is dissipated as
heat, and the fraction of plastic work converted into heat is known as the Taylor-Quinney …

Unfaulting of single and multi-layer interstitial loops in face centered cubic (FCC) and
hexagonal close-packed (HCP) metals, with Ni, Al, Mg and Zr as model systems, have been …

The interplay between hydrogen and dislocations (eg, core and elastic energies, and
dislocation–dislocation interactions) has implications on hydrogen embrittlement but is …

We report a systematic computational analysis of the mechanical behavior of plasma-facing
component (PFC) tungsten focusing on the impact of void and helium (He) bubble defects …

Tungsten is widely used as a material capable of withstanding extreme operating conditions
and is one of the candidates for use in fusion and Generation IV fission reactors. Atomistic …

The computational method of discrete dislocation dynamics (DDD), used as a coarse-
grained model of true atomistic dynamics of lattice dislocations, has become of powerful tool …