A multiscale quasicontinuum density functional theory method is used to study the solid solution effect on dislocation nucleation during nanoindentation. Specifically, an Al thin film with Mg impurities is considered. We find that the solid solution e . . .

Dislocation core properties of tin (β-Sn) were investigated using the semi-discrete variational Peierls–Nabarro (SVPN) model. The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a dislocation with an . . .

Impurities such as hydrogen (H) and helium (He) interact strongly with dislocations in metals. Using a multiscale quantum-mechanics/molecular-mechanics (QM/MM) approach, we have examined the interactions between the impurities (H and He) with dislocat . . .

The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the vacancy clusters . . .

The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the vacancy clusters . . .

Atomistic simulations of the interactions between dislocations, hydrogen atoms, and vacancies are studied to assess the viability of a recently proposed mechanism for the formation of nanoscale voids in Fe-based steels in the presence of hydrogen. Qua . . .

We present an improved quantum mechanical (QM) and molecular mechanical (MM) coupling method for the study of metallic systems. The improved method is based on the earlier work of Choly et al (2005 Phys. Rev. B 71 094101). In this approach, quantum me . . .