Review: understanding the properties of amorphous materials with high-performance computing methods

Abstract

Amorphous materials have no long-range order in their atomic structure. This makes much of the formalism for the study of crystalline materials irrelevant, and so elucidating their structure and properties is challenging. The use of computational methods is a powerful complement to experimental studies, and in this paper we review the use of high-performance computing methods in the simulation of amorphous materials. Five case studies are presented to showcase the wide range of materials and computational methods available to practitioners in this field. This article is part of a discussion meeting issue ‘Supercomputing simulations of advanced materials’.