Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …

Atomistic simulations are increasingly important in scientific and engineering applications.
However, the chosen force field affects the simulation results, sometimes significantly. In this …

The recent discovery of non-classical crystal nucleation pathways has revealed the role of
fluctuations in the liquid structural order, not considered in classical nucleation theory. On …

A set of embedded atom model (EAM) interatomic potentials was developed to represent
highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic …

Due to the layer-by-layer build-up of additively manufactured parts, the deposited material
experiences a cyclic re-heating in the form of a sequence of temperature pulses. In the …

The segregation of solute atoms at grain boundaries (GBs) can profoundly impact the
structural properties of metallic alloys, and induce effects that range from strengthening to …

Semiempirical interatomic potentials have been developed for Al, α− Ti, and γ− TiAl within
the embedded atom method (EAM) formalism by fitting to a large database of experimental …

We construct an interatomic potential for the Ni-Al system within the embedded-atom method
formalism. The potential is based on previously developed accurate potentials for pure Ni …

With sufficient high cooling rates, a variety of liquids, including metallic melts, will cross a
glass transition temperature and solidify into glass accompanying a marked increase of the …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …