Stability of undissociated screw dislocations in zinc-blende covalent materials from first-principle simulations

被引：14

作者：

Pizzagalli, L ^{[1
]}

Beauchamp, P ^{[1
]}

Rabier, J ^{[1
]}

机构：

[1] Univ Poitiers, CNRS, UMR 6630, Met Phys Lab, BP 30179, F-86962 Futuroscope, France

来源：

EUROPHYSICS LETTERS | 2005年 / 72卷 / 03期

关键词：

D O I：

10.1209/epl/i2005-10259-y

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, beta-SiC, Ge and GaAs, by performing first-principles calculations. For almost all elements, a core configuration belonging to shuffle set planes is favored, in agreement with low-temperature experiments. Only for diamond, a glide configuration has the lowest defect energy, thanks to an sp(2) hybridization in the core.

引用

页码：410 / 415

页数：6

共 29 条

[1] Ab initio prediction of the structure of glide set dislocation cores in GaAs [J].

Beckman, SP ;

Xu, X ;

Specht, P ;

Weber, ER ;

Kisielowski, C ;

Chrzan, DC .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (48) :12673-12680

[2] Period-doubled structure for the 90 degrees partial dislocation in silicon [J].

Bennetto, J ;

Nunes, RW ;

Vanderbilt, D .

PHYSICAL REVIEW LETTERS, 1997, 79 (02) :245-248

[3] ATOMIC AND ELECTRONIC-STRUCTURES OF THE 90-DEGREES PARTIAL DISLOCATION IN SILICON [J].

BIGGER, JRK ;

MCINNES, DA ;

SUTTON, AP ;

PAYNE, MC ;

STICH, I ;

KINGSMITH, RD ;

BIRD, DM ;

CLARKE, LJ .

PHYSICAL REVIEW LETTERS, 1992, 69 (15) :2224-2227

[4] Structure and energy of the 90° partial dislocation in diamond:: A combined ab initio and elasticity theory analysis [J].

Blase, X ;

Lin, KR ;

Canning, A ;

Louie, SG ;

Chrzan, DC .

PHYSICAL REVIEW LETTERS, 2000, 84 (25) :5780-5783

[5] Dislocations in diamond: Dissociation into partials and their glide motion [J].

Blumenau, AT ;

Jones, R ;

Frauenheim, T ;

Willems, B ;

Lebedev, OI ;

Van Tendeloo, G ;

Fisher, D ;

Martineau, PM .

PHYSICAL REVIEW B, 2003, 68 (01)

[6] The 60° dislocation in diamond and its dissociation [J].

Blumenau, AT ;

Jones, R ;

Frauenheim, T .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2003, 15 (39) :S2951-S2960

[7] Straight and kinked 90° partial dislocations in diamond and 3C-SiC [J].

Blumenau, AT ;

Fall, CJ ;

Jones, R ;

Heggie, MI ;

Briddon, PR ;

Frauenheim, T ;

Öberg, S .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (48) :12741-12747

[8] Dislocations in diamond: Core structures and energies [J].

Blumenau, AT ;

Heggie, MI ;

Fall, CJ ;

Jones, R ;

Frauenheim, T .

PHYSICAL REVIEW B, 2002, 65 (20) :2052051-2052058

[9] SCREW DISLOCATION IN CRYSTALS WITH DIAMOND STRUCTURE [J].

CELLI, V .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1961, 19 (1-2) :100-104

[10] TEM observations of the coexistence of perfect and dissociated dislocations in SiC under high stress [J].

Demenet, JL ;

Milhet, X ;

Rabier, J .

Physica Status Solidi C - Conferences and Critical Reviews, Vol 2, No 6, 2005, 2 (06) :1987-1991

← 1 2 3 →