Simulation has long since joined experiment and theory as a valuable tool to address
materials problems. Analysis of errors and uncertainties in experiment and theory is well …

Chemical short-range order in disordered solid solutions often emerges with specific heat
treatments. Unlike thermally activated ordering, mechanically derived short-range order …

Methods for and the results of the computer simulation of liquid metals are reviewed. Two
basic methods, classical molecular dynamics with known interparticle potentials and the ab …

Phase transitions in nickel-titanium shape-memory alloys are investigated by means of
atomistic simulations. A second nearest-neighbor modified embedded-atom method …

Molecular dynamics simulations are performed to investigate temperature-and stress-
induced phase transformations in nanocrystalline nickel-titanium shape-memory alloys. Our …

A set of modified embedded-atom method (MEAM) potentials for the interactions between Al,
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …

In this study, we compute grain boundary (GB) properties for a large set of GBs in bcc
transition metals with a special focus on W, Mo and Fe using ab initio density functional …

Abstract Machine learning, trained on quantum mechanics (QM) calculations, is a powerful
tool for modeling potential energy surfaces. A critical factor is the quality and diversity of the …

In recent years, our atomic structure knowledge of solids has advanced. There are many
problems, which are related to material properties on which Embedded Atom Model (EAM) …

The effect of Y addition on the slip behavior of an edge dislocation on basal, prismatic and
second-order pyramidal slip planes of Mg has been investigated using a molecular …