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Materials (Basel). 2011 Jun 14;4(6):1104-1116. doi: 10.3390/ma4061104.

The Role Played by Computation in Understanding Hard Materials.

Author information

1
DST/NRF Centre of Excellence in Strong Materials and School of Physics, University of the Witwatersrand, Johannesburg 2094, South Africa. john.lowther@wits.ac.za.

Abstract

In the last decade, computation has played a valuable role in the understanding of materials. Hard materials, in particular, are only part of the application. Although materials involving B, C, N or O remain the most valued atomic component of hard materials, with diamond retaining its distinct superiority as the hardest, other materials involving a wide variety of metals are proving important. In the present work the importance of both ab-initio approaches and molecular dynamics aspects will be discussed with application to quite different systems. On one hand, ab-initio methods are applied to lightweight systems and advanced nitrides. Following, the use of molecular dynamics will be considered with application to strong metals that are used for high temperature applications.

KEYWORDS:

ab-initio; boride; crystal structure; elastic constants; nitride

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