Frontiers in Materials Modelling and Design

Beschreibung

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.
The contributions to this volume have been written by leading experts on problems related to developing a fundamental understanding of alloy phase diagrams, intermetallics, defects in semiconductors, surface phenomena, clusters, nanomaterials, phase transitions, and mechanical behaviour of materials, which represent some of the emerging directions in the development and design of novel materials.

Autor*in

Vijay Kumar

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Nanomaterial Potential design development fullerenes interfaces modeling nanostructure simulation

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