The electronic structures of bcc Fe [100](001) edge dislocation core system and the corresponding Nb (V) doped system are investigated by using the first-principles discrete variational method within the framework of density functional theory. The Nb (V) doped dislocation core system is found to be more stable than the clean dislocation core system. Nb (V) can stay steadily at the dislocation core system by way of substitution, and give rise to the strong interactions and the charge transfers with the neighboring Fe atoms. Particularly, the Fe-Fe bonds across the slip plane are enhanced in the Nb (V) doped dislocation core system, which are expected to affect the slipping characteristics of the edge dislocation. (C) 2006 Elsevier B.V. All rights reserved.
部门归属
cent iron & steel res inst, beijing 100081, peoples r china. tsinghua univ, dept phys, beijing 100084, peoples r china. int ctr mat phys, shenyang 110016, peoples r china.;dang, hl (reprint author), cent iron & steel res inst, beijing 100081, peoples r china;hongli_dang@163.com
H. L. Dang,C. Y. Wang. The effect of Nb and V on the electronic structure of edge dislocation core in Fe[J]. Computational Materials Science,2007,39(3):557-562.
APA
H. L. Dang,&C. Y. Wang.(2007).The effect of Nb and V on the electronic structure of edge dislocation core in Fe.Computational Materials Science,39(3),557-562.
MLA
H. L. Dang,et al."The effect of Nb and V on the electronic structure of edge dislocation core in Fe".Computational Materials Science 39.3(2007):557-562.
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