期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 23, 期 27, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/23/27/276004
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资金
- ThyssenKrupp AG
- Bayer Material Science AG
- Salzgitter Mannesmann Forschung GmbH
- Robert Bosch GmbH
- Benteler Stahl/Rohr GmbH
- Bayer Technology Services GmbH
- state of North Rhine-Westphalia
- European Commission
In order to perform atomistic simulations of steel, it is necessary to have a detailed understanding of the complex interatomic interactions in transition metals and their alloys. The tight-binding approximation provides a computationally efficient, yet accurate, method to investigate such interactions. In the present work, an orthogonal tight-binding model for Fe, Mn and Cr, with the explicit inclusion of magnetism, has been parameterized from ab initio density-functional calculations.
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