Molecular dynamics (MD) simulation has been used to study the martensitic transformation
in iron at the atomic scale. The paper reviews the available interatomic interaction potentials …

This article describes nonequilibrium techniques for the calculation of free energies of solids
using molecular dynamics (MD) simulations. These methods provide an alternative to …

The unique and unanticipated properties of multiple principal component alloys have
reinvigorated the field of alloy design and drawn strong interest across scientific disciplines …

Iron undergoes a bcc to close-packed structural phase transition under pressure, at around
13 GPa, as shown by diamond anvil and shock experiments. Atomistic simulations have …

Molecular dynamics simulations are used for studying the contact angle of nanoscale
sessile drops on a planar solid wall in a system interacting via the truncated and shifted …

The Gibbs free energy is the fundamental thermodynamic potential underlying the relative
stability of different states of matter under constant-pressure conditions. However, computing …

Tension–compression asymmetry is a notable feature of plasticity in body-centred cubic
(bcc) single crystals. Recent experiments reveal striking differences in the plasticity of bcc …

Molecular dynamics (MD) simulations are used to study the effect of different defect
configurations and their arrangements in the parent fcc phase on atomistic mechanisms …

Using atomistic simulations and an embedded-atom interatomic potential, which is capable
of describing the martensite (fcc→ bcc) transition in Fe, we compare the Bain and Nishiyama …

First-principles calculations are used to study the structural, electronic and magnetic
properties of (Pd, Pt)-Mn-Ni-(Ga, In, Sn, Sb) alloys, which display multifunctional properties …