Materials Design, Inc., PO Box 2000, Angel Fire, NM 87710, USA.
J Phys Condens Matter. 2010 Sep 29;22(38):384215. doi: 10.1088/0953-8984/22/38/384215. Epub 2010 Sep 7.
Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen atoms in a Ni twist grain boundary and in bulk Ni, and the dependence of the work function of a TiN-HfO(2) junction on the replacement of N by O atoms. In all of these cases, computations provide atomic-scale understanding as well as quantitative materials property data of value to industrial research and development. There are two key challenges in applying ab initio calculations, namely a higher accuracy in the electronic energy and the efficient exploration of large parts of the configurational space. While progress in these areas is fueled by advances in computer hardware, innovative theoretical concepts combined with systematic large-scale computations will be needed to realize the full potential of ab initio calculations for industrial applications.
基于第一性原理计算的计算材料科学已成为实验的重要合作伙伴。这里展示了杂质和合金元素对 Zr 扭转晶界强度的影响、碘在锆表面的解离吸附和扩散、氧原子在 Ni 扭转晶界和体相 Ni 中的扩散以及 TiN-HfO2 结功函数对 N 原子被 O 原子取代的依赖性。在所有这些情况下，计算都提供了原子尺度的理解以及对工业研究和开发有价值的定量材料性能数据。在应用第一性原理计算时存在两个关键挑战，即电子能量的更高精度和对配置空间的大部分进行有效探索。虽然这些领域的进展得益于计算机硬件的进步，但为了实现第一性原理计算在工业应用中的全部潜力，还需要将创新的理论概念与系统的大规模计算相结合。
