The thermodynamics of diffusion under hydrostatic pressure and nonhydrostatic stress is presented for single crystals free of extended defects. The thermodynamic relationships obtained permit the direct comparison of hydrostatic and biaxial stress experiments and of atomistic calculations under hydrostatic stress for any proposed mechanism. Atomistic calculations of the volume changes upon poin...

Type {113} defects in Si are crucially important for device manufacture because they strongly influence the diffusion of dopant atoms at elevated temperatures during the technological process. The equilibrium hexagonal structure of interstitial type {113} defect has already been established [1], however, its initial formation stages are still unclear. There are two main questions: what is the m...

As part of a multi-scale approach for modeling hydrogen embrittlement in hardened steels we have investigated, employing density functional theory methods, the stability and concentrations of the point defect clusters present in metastable Fe-C-H alloys with vacancies. The defect spectrum is found to be strongly dependent on the local vacancy concentration, and for low hydrogen levels sharp hig...