Classical Atomistic Simulations in Materials Sciences: An Introduction

Laurent Pizzagalli (1)

1 LMP - Laboratoire de métallurgie physique

The theory, use and limitations of classical potentials are presented, in the specific context of computational studies of materials. The general form of potentials is detailed, and several examples, used for educational purposes (Lennard-Jones) or giving good results for different kinds of materials (EAM, Stillinger-Weber, Tersoff), are described. Important issues related to classical potentials such as transferability, restrictions of use, and space and time limitations are also discussed. Three examples of theoretical studies, modeling of dislocations in zinc-blende materials, investigation of the dislocation formation from surface defects in a semiconductor, and study of the SiC/Si(001) interface, are presented. Keywords: computational studies, classical potentials, dislocations, surface defects, semiconductor, interface.

Mots clés: computational studies; classical potentials; dislocations; surface defects; semiconductor; interface

Domaines: Science des matériaux [cond-mat.mtrl-sci]; Autre [cond-mat.other]

Laurent Pizzagalli. Classical Atomistic Simulations in Materials Sciences: An Introduction. MATERIALS SCIENCE (MEDŽIAGOTYRA), 2004, 10 (2), pp.125. ⟨hal-00170973⟩