The effect of Nb and V on the electronic structure of edge dislocation core in Fe

被引：4

作者：

Dang, Hong-Li ^{[1
]}

Wang, Chong-Yu

机构：

[1] Cent Iron & Steel Res Inst, Beijing 100081, Peoples R China

[2] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

[3] Int Ctr Mat Phys, Shenyang 110016, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2007年 / 39卷 / 03期

关键词：

electronic structure; dislocation; first principles method;

D O I：

10.1016/j.commatsci.2006.07.016

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：557 / 562

页数：6

共 34 条

[11] 1ST-PRINCIPLES CALCULATION OF THE ELECTRONIC-STRUCTURE OF SAPPHIRE - BULK STATES [J].

GUO, J ;

ELLIS, DE ;

LAM, DJ .

PHYSICAL REVIEW B, 1992, 45 (07) :3204-3214

[12]

Hirth J. P., 1968, Theory of Dislocations

[13] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[14] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[15] Electron localization on dislocations in metals: Real-space first-principles calculations [J].

Kontsevoi, OY ;

Gornostyrev, YN ;

Mryasov, ON ;

Freeman, AJ ;

Katsnelson, MI ;

Trefilov, AV .

PHYSICAL REVIEW B, 2001, 64 (13) :1341031-13410312

[16] Electronic mechanism of impurity-dislocation interactions in intermetallics: NiAl [J].

Kontsevoi, OY ;

Gornostyrev, YN ;

Freeman, AJ ;

Katsnelson, MI ;

Trefilov, AV .

PHILOSOPHICAL MAGAZINE LETTERS, 2001, 81 (07) :455-463

[17] The electronic effect in the ⟨100⟩ edge dislocation core system with a carbon atom in α-iron:: a first-principles study [J].

Niu, Y ;

Wang, SY ;

Zhao, DL ;

Wang, CY .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (19) :4267-4276

[18]

NIU YL, 2001, COMP MATER SCI, P1

[19] CALCULATIONS OF MOLECULAR IONIZATION ENERGIES USING A SELF-CONSISTENT CHARGE HARTREE-FOCK-SLATER METHOD [J].

ROSEN, A ;

ELLIS, DE ;

ADACHI, H ;

AVERILL, FW .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (09) :3629-3634

[20] First-principles formation energies of monovacancies in bcc transition metals [J].

Söderlind, P ;

Yang, LH ;

Moriarty, JA ;

Wills, JM .

PHYSICAL REVIEW B, 2000, 61 (04) :2579-2586

← 1 2 3 4 →