Interatomic potential for silicon defects and disordered phases

Interatomic potential for silicon defects and disordered phases

We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of twoand three-body interactions with theoretically motivated functional forms that capture chemical and physical trends as explained in a companion paper. The numerical parameters in the functional...

Environment-dependent interatomic potential for bulk silicon

We use recent theoretical advances to develop a functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include an analysis of elastic properties for the diamond and graphitic structures and inversions of ab initio cohesive energy curves. The interaction model includes two-body and three-body terms which depend on the local atomic environment through...

Interatomic Potential Models for Nanostructures

Over the last decade, nanoscience and nanotechnology [1–4] have emerged as two of the pillars of the research that will lead us to the next industrial revolution [5] and, together with molecular biology and information technology, will map the course of scientific and technological developments in the 21st century. This progress has been largely due to the development of sophisticated theoretic...

Title An interatomic potential model for molecular dynamics simulation of silicon etching by Br(+)-containing plasmas

Angular-dependent interatomic potential for tantalum

A new angular-dependent semi-empirical interatomic potential suitable for atomistic simulations of plastic deformation, fracture and related processes in body-centered cubic Ta has been constructed by fitting to experimental properties and a first-principles database generated in this work. The potential reasonably reproduces a variety of properties of Ta, including elastic constants, thermal e...