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Materials 2011, 4(6), 1104-1116; doi:10.3390/ma4061104

The Role Played by Computation in Understanding Hard Materials

DST/NRF Centre of Excellence in Strong Materials and School of Physics, University of the Witwatersrand, Johannesburg 2094, South Africa
Received: 11 May 2011 / Revised: 2 June 2011 / Accepted: 8 June 2011 / Published: 14 June 2011
(This article belongs to the Special Issue Hard Materials: Advances in Synthesis and Understanding)
Download PDF [517 KB, 16 June 2011; original version 14 June 2011]


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: boride; nitride; ab-initio; crystal structure; elastic constants boride; nitride; ab-initio; crystal structure; elastic constants
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Lowther, J.E. The Role Played by Computation in Understanding Hard Materials. Materials 2011, 4, 1104-1116.

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