One of the most dangerous technical failures of materials is intergranular brittle fracture
(temper embrittlement) as it proceeds very quickly and its appearance is often hardly …

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 …

A new approach to the design of Ni-base polycrystalline superalloys is proposed. In this
approach, we assume that the creep–rupture characteristics of a superalloy are mostly …

Segregation of light elements can profoundly affect the energies and cohesive properties of
grain boundaries. First-principles calculations have been performed to determine the carbon …

First-principles calculations of the Σ5 (310) grain boundary in Fe with B, C and P were
performed to reveal the mechanism of P-caused embrittlement and de-embrittling effect of B …

Substantial disagreement exists for segregation energies between experimentally measured
and first principles calculated values. To resolve this standing issue, we computed …

We performed first-principles calculations to determine the effects of 14 metallic solutes on
twin boundary (TB) energy and strength/embrittlement in Ti alloys, with Ti {1 0 1¯ 2} and {1 0 …

Co-segregation of carbon (C) and substitutional atoms at the interface can remarkably
influence the kinetics of phase transformation in steels, while decoupling their contributions …

Recently, significant progress in the field of grain boundary segregation was achieved, for
example, in better understanding and modeling the stabilization of nanocrystalline structures …

We apply a quantum mechanical/molecular mechanical (QM/MM) multiscale approach to
calculate the segregation energies of Mg and Pb to two kinds of grain boundaries in Al. The …