High-strength iron-based alloys serving in hydrogen-containing environments often faces a
critical problem of hydrogen embrittlement, which involves intricate mechanisms across …

While there have been multiple recent reports in the literature of exceptional combinations of
yield strength and ductility in high entropy alloys, there have been no reports discussing the …

We present molecular dynamics simulations of shock compression and spall fracture in [111]
copper single crystals with pre-existing dislocations. Shock waves are simulated for an …

Dislocation interactions with distributed condensed vacancy clusters in fcc metals were
simulated via a concurrent atomistic–continuum method. Due to void strengthening, the …

The mobility of edge dislocation in Cu–Ni solid solution alloys within a wide range of
temperatures 100–1100 K and Ni concentrations 0–30 at.% is studied by molecular …

Dislocations and heat conduction are essential components that influence properties and
performance of crystalline materials, yet the modelling of which remains challenging partly …

Multiscale models of materials, consisting of upscaling discrete simulations to continuum
models, are unique in their capability to simulate complex materials behavior. The …

In this work, we present a concurrent atomistic-continuum (CAC) method for modeling and
simulation of crystalline materials. The CAC formulation extends the Irving-Kirkwood …

This work presents a coarse-grained atomistic study of the effect of phonons on the mobility
of edge dislocations. A variety of phenomena, including phonon focusing and phonon …

In recent years, numerous partitioned-domain methods have been developed to describe
dislocation behavior at length scales that are usually inaccessible to most classical atomistic …