We present a brief review of recent advances in the atomistic modeling of segregation and precipitation kinetics in iron-chromium alloys, during thermal ageing and under irradiation. The approach takes into account the real diffusion mechanisms: vacancy and, under irradiation, self-interstitial jumps. Migration barriers are computed with effective pair interactions fitted on ab initio calculati...

A bstract This paper is designed to be a practical tool for constructing and investigating two-point correlation functions in defect conformal field theory, directly physical space, between any two bulk primaries or primary primary, with arbitrary spin. Although geometrically elegant ultimately more powerful approach, the embedding space formalism gets rather cumbersome when dealing mixed symme...

-This review article aims to set the scene for the entire conference. It describes a number of areas where important progress has recently been made, as well as commenting on more established understanding. The review covers (i) defect states, structures and energies, (ii) point defects in or near thermodynamic equilibrium and (iii) the production of defects by irradiation and radiation damage ...

— The concept of local defect pressure is developed and is applied to determine the elastic relaxation about point defects in ionic solids. The method is superior to that of Kanzaki forces for treatment of Coulomb and many-atom interactions. The lattice sums for the Coulomb interaction and the relaxation volume of Schottky defects in NaCl and KC1 in the static limit are given; the use of neutra...

Carrier distributions associated with point charges in silicon solved with quantum perturbation theory are used to determine Coulombic interactions between charged defects in the presence of carrier screening. The resulting interactions are used in kinetic lattice Monte Carlo (KLMC) simulations of point defect-mediated diffusion to study dopant redistribution and associated variations in carrie...

Nucleation and growth of Pd on cleaved MgO~001! surfaces were studied by variable-temperature atomic force microscopy in the temperature range 200–800 K. Constant island densities (;3310 cm) were observed over a wide temperature range, indicating nucleation kinetics governed by point defects with a high trapping energy. These results are compared to a rate equation model that describes the prin...

Abstract Point defect formation and migration in oxides governs a wide range of phenomena from corrosion kinetics radiation damage evolution to electronic properties. In this study, we examine the thermodynamics anion cation point defects using density functional theory hematite ( α ...