期刊
ACTA MATERIALIA
卷 57, 期 13, 页码 3694-3703出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2009.04.007
关键词
Grain boundary energy; Molecular statics simulations; Grain boundary structure
资金
- Department of Energy
- Office of Basic Energy Sciences
- Computational Materials Science Network program
The energies of a set of 388 distinct grain boundaries have been calculated based on embedded-atom method interatomic potentials for Ni and Al. The boundaries considered are a complete catalog of the coincident site lattice boundaries constructible in a computational cell of a prescribed size. Correlations of the boundary energy with other boundary properties (disorientation angle, Sigma value, excess boundary volume and proximity of boundary normals to < 111 >) are examined. None of the usual geometric properties associated with grain boundary energy are useful predictors for this data set. The data set is incorporated as supplementary material to facilitate the search for more complex correlations. The energies or corresponding boundaries in Ni and Al are found to differ by approximately a scaling factor related to the Voigt average shear modulus or C-44. Crystallographically close boundaries have similar energies; hence a table of grain boundary energies could be used for interpolation. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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