Lowther John Edward
DST/NRF Centre of Excellence in Strong Materials and School of Physics, University of the Witwatersrand, Johannesburg 2094, South Africa.
Materials (Basel). 2011 Jun 14;4(6):1104-1116. doi: 10.3390/ma4061104.
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.
在过去十年中，计算在材料理解方面发挥了重要作用。特别是硬质材料，只是应用的一部分。尽管涉及硼、碳、氮或氧的材料仍然是硬质材料中最有价值的原子成分，金刚石作为最硬的材料仍保持其独特优势，但其他涉及多种金属的材料也正变得重要起来。在本工作中，将讨论从头算方法和分子动力学方面在截然不同的系统中的应用。一方面，从头算方法应用于轻质系统和先进氮化物。接下来，将考虑分子动力学在用于高温应用的高强度金属中的应用。
