12 - Amorphous Solids

Abstract

Amorphous solids are compounds without long range order and periodicity. Amorphous materials present one of the greatest challenges to the applications of modeling techniques. This chapter discusses how the atomistic computer simulation methods can yield unique insights into the structural properties of amorphous solids. Several methods have been developed for generating models of the structure of amorphous materials at the atomic level. These include random network models, energy minimization (or relaxation) methods, Monte Carlo (MC), molecular dynamics (MD), reverse Monte Carlo (RMC), and quantum mechanical (QM) methods. The chapter discusses the generation of models for amorphous solids mainly using the most widely used and successful MD and RMC techniques. First the basic aspects of the simulation procedure: the energy evaluation using summation methods and the interatomic potentials employed in some of the more widely studied systems are discussed. The applications of MD techniques to the structure of glasses and other amorphous materials are also discussed.