This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

Most metallic elements have a crystal structure that is either body-centered cubic (bcc), face-
centered close packed, or hexagonal close packed. If the bcc lattice is the …

First-principles calculations are employed to determine the mechanical properties of rock-
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …

This is a thoroughly revised version of the original book published in 1986. About half of the
contents of the previous version remain essentially unchanged, and one quarter has been …

We introduce a machine-learning interatomic potential for tungsten using the Gaussian
approximation potential framework. We specifically focus on properties relevant for …

Tungsten (W) is considered to be one of the most promising plasma-facing materials (PFMs)
for next-step fusion energy systems. However, as a PFM, W will be subjected to extremely …

A reactive interatomic potential based on an analytical bond-order scheme is developed for
the ternary system W–C–H. The model combines Brenner's hydrocarbon potential with …

First principle calculations were used to study the hydrogen migration properties in bulk bcc
tungsten. Hydrogen has low solubility in tungsten and occupies the tetrahedral interstitial …

Local lattice distortions (LLD) and structural stability of body-centered cubic (bcc) Nb–Ta–Ti–
Hf high-entropy alloys (HEAs) are studied as functions of composition employing ab initio …

Revealing the atomistic mechanisms for the high-temperature mechanical behavior of
materials is important for optimizing their properties for service at high-temperatures and …