How well can physical, chemical, and mechanical properties of materials be predicted by ab initio techniques?

Y. Kawazoe

研究成果: Article査読

6 被引用数 (Scopus)

抄録

Ab initio treatment is becoming a realistic method of predicting various properties of industrial materials of interest. One method is to up-grade the approximation levels according to the electron gas theory beyond local density approximation. Another is to extract necessary parameters from the ab initio calculations for a limited number of atomic systems and apply these numbers into cluster variation, directly, or by other methods. In this paper, several typical examples are introduced which indicate that it is possible for these methodologies to be successfully used based on the present state-of-the-art supercomputing systems. (C) 2000 Elsevier Science Ltd. All rights reserved.

本文言語English
ページ(範囲)61-67
ページ数7
ジャーナルMaterials and Design
22
1
出版ステータスPublished - 2001 2月

ASJC Scopus subject areas

  • 材料科学(全般)
  • 材料力学
  • 機械工学

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