Point defect thermodynamics and diffusion in Fe3C:: A first-principles study

被引:23
|
作者
Jiang, Chao [1 ]
Uberuaga, B. P. [1 ]
Srinivasan, S. G. [2 ]
机构
[1] Los Alamos Natl Lab, Struct Property Relat Grp, Los Alamos, NM 87545 USA
[2] Univ N Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA
关键词
steels; carbides; point defects; diffusion; first-principle electron theory;
D O I
10.1016/j.actamat.2008.03.012
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The point defect structure of cementite (Fe3C) is investigated using a combination of the statistical mechanical Wagner-Schottky model and first-principles calculations within the generalized gradient approximation. Large 128-atom supercells are employed to obtain fully converged point defect formation energies. The present study unambiguously shows that carbon vacancies and octahedral carbon interstitials are the structural defects in C-depleted and C-rich cementite, respectively. The dominant thermal defects in C-depleted and stoichiometric cementite are found to be carbon Frenkel pairs. In C-rich cementite, however, the primary thermal excitations are strongly temperature-dependent: interbranch, Schottky and Frenkel defects dominate successively with increasing temperature. Using the nudged elastic band technique, the migration barriers of major point defects in cementite are also determined and compared with available experiments in the literature. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码:3236 / 3244
页数:9
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