Grain size has a profound effect on the mechanical response of metals. Molecular dynamics
continues to expand its range from a handful of atoms to grain sizes up to 50 nm, albeit …

The occurrence of multicomponent solid solutions in multinary metallic systems, also called
high-entropy alloys (HEAs), is classified and predicted by means of both electronic and …

Atomistic simulations using the embedded atom method were employed to compute the
energies of 408 distinct grain boundaries in bcc Fe and Mo. This set includes grain …

The tight-binding method of modelling materials lies between the very accurate, very
expensive, ab initio methods and the fast but limited empirical methods. When compared …

A unified analysis of molecular and metallic bonding is presented, with chemical
pseudopotential theory providing a fundamental context. Unperturbed atomic orbitals are …

We have studied the crystal structures of all the 3d, 4d, and 5d transition metals at zero
pressure and temperature by means of the linear muffin-tin orbital method and Andersen's …

There is a continuing growth of interest in the computer simulation of materials at the atomic
scale, using a variety of academic and commercial computer programs. In all such programs …

An approximate calculation of the total energy of a transition metal as a function of volume
and ionic configuration at constant volume obtained by extending the nearly-free-electron …

The development of the modern theory of metals and alloys has coincided with great
advances in quantum-mechanical many-body theory, in electronic structure calculations, in …

We investigate the use of invariant polynomials in the construction of data-driven interatomic
potentials for material systems. The'atomic body-ordered permutation-invariant polynomials' …