Materials Modelling and Design: An Introduction

TLDR: Recent developments in quantum mechanical description of interatomic interactions in materials using the density functional theory are focused on and problems related to alloys, surfaces, small clusters, nanoparticles, phase transitions and the mechanical behaviour of materials are addressed.

Abstract: Modelling of various phenomena observed in materials, prediction of their behaviour under different conditions and the development/design of cost effective materials with improved or desired properties are some of the prime objectives in materials research. Over the past few decades much progress has been made in our understanding of the various physical phenomena in materials but the prediction of their properties as well as the development of new materials have often relied upon empirical models. In recent years, however, important advances have taken place in the quantum mechanical description of interatomic interactions in materials using the density functional theory. This together with tremendous improvements in computational power have made it possible to predict materials properties starting just from atomic numbers and to simulate their behaviour under different conditions. At the same time, experimental progress in the preparation of thin films/multilayers, the atomic force microscope and the availability of cluster sources is providing exciting opportunities to develop novel materials as well as explore new directions in materials modelling. Understanding many of the properties of such materials would need a quantum mechanical description which is now possible. Besides the conventional routes of changing materials properties, clusters with different sizes and multilayers with different combinations of materials and thicknesses exhibit significantly different properties. This is giving way to new possibilities of designing materials with desired properties. On the other hand at a macroscopic scale, finite element methods are being used to understand materials properties as a function of size, shape and microstructures. In this proceedings we have chosen articles which focus on some of these recent developments and in particular deal with problems related to alloys, surfaces, small clusters, nanoparticles, phase transitions and the mechanical behaviour of materials.