DL_POLY is a general-purpose molecular dynamics simulation package, which was
developed by Daresbury Laboratory in the mid-1990s for the molecular simulation …

This review addresses the physical properties of the σ-phase in Fe-Cr and Fe-V alloy
systems as revealed both with experimental—mostly with the Mössbauer spectroscopy …

The origin of the boson peak in models with force-constant disorder has been established by
calculations using the coherent potential approximation. The analytical results obtained are …

Using molecular simulations, we show that the aperiodic growth of quasicrystals is
controlled by the ability of the growing quasicrystal nucleus to incorporate kinetically trapped …

Using an analytical theory, experimental terahertz time-domain spectroscopy data, and
numerical evidence, we demonstrate that the frequency dependence of the absorption …

The enthalpies of a large number of elements at zero Kelvin in a variety of structures have
been computed using electronic density functional theory. The structural enthalpy …

Although high-temperature MoCoB bulk metallic glasses (BMGs) exhibit exceptionally high
thermal stabilities, the relatively poor glass forming ability (GFA) has constrained their …

We have used a density-functional-based tight-binding method in order to create structural
models of the canonical chalcogenide glass, amorphous As 2 S 3. The models range from …

A combination of ab initio total energy calculations with Calphad approach is applied to
model the site occupancy and thermodynamic properties of the Fe-Cr, Co-Cr, Fe-V, and Fe …

This paper describes a method for extracting rapidly varying, superimposed amplitude-
modulated and frequency-modulated signal components. The method is based upon the …