This article attempts to critically review a rather extended field of ab initio calculations of
mechanical properties of materials. After a brief description of the density functional theory …

Grain boundaries are the interfaces between differently oriented crystals of the same
material. The underlying structures of grain boundary play a significant role in mechanical …

Coherent twin boundaries (CTBs) are internal planar defects that offer a promising pathway
for designing advanced metallic materials with superior strength-ductility synergy. However …

Grain boundaries (GBs) provide a strengthening mechanism in engineering materials by
impeding dislocation motion. In a polycrystalline material, there is a wide distribution of GB …

Conventional models for grain growth are based on the assumption that grain boundary
(GB) velocity is proportional to GB mean curvature. We demonstrate via a series of …

The energetics and length scales associated with the interaction between point defects
(vacancies and self-interstitial atoms) and grain boundaries in bcc Fe was explored …

Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using
molecular statics energy minimization in a classical molecular dynamics code with in-plane …

Written by the leading experts in computational materials science, this handy reference
concisely reviews the most important aspects of plasticity modeling: constitutive laws, phase …

Research trends in metal plasticity over the past 25years are briefly reviewed. The myriad of
length scales at which phenomena involving microstructure rearrangement during plastic …

The mechanical response of engineering materials evaluated through continuum fracture
mechanics typically assumes that a crack or void initially exists, but it does not provide …