Frontiers in Materials Modelling and Design

de Vijay Kumar

These proceedings bring together state-of-the-art ab-initio and macroscopic, "coarse-grained" approaches for understanding technologically important problems in materials science. Contributions by experts present our current understanding of alloys, defects and deformation behaviour, surface phenomena, and the properties of small clusters and nano-materials. The use of simulational tools such as the Car-Parrinello method, Monte Carlo method, classical molecular dynamics and continuum finite element methods to study materials structure and behaviour is emphasized. Fundamental understanding obtained from such studies should help in designing novel materials with desired properties and in improving materials performance.