the role played by computation in understanding hard materials计算中所扮演的角色的理解困难的材料.pdfVIP

Materials 2011, 4, 1104-1116; doi:10.3390/ma4061104 OPEN ACCESS materials ISSN 1996-1944 /journal/materials Review The Role Played by Computation in Understanding Hard Materials John Edward Lowther DST/NRF Centre of Excellence in Strong Materials and School of Physics, University of the Witwatersrand, Johannesburg 2094, South Africa; E-Mail: john.lowther@wits.ac.za ; Tel.: +27-11-717-6829; Fax: +27-11-717-6879 Received: 11 May 2011; in revised form: 2 June 2011 / Accepted: 8 June 2011 / Published: 14 June 2011 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: boride; nitride; ab-initio; crystal structure; elastic constants 1. Introduction There have been many reviews of superhardness dealin