First principles simulation of grain boundary sliding

被引：60

作者：

Molteni, C

Francis, GP

Payne, MC

Heine, V

机构：

[1] Theory of Condensed Matter, Cavendish Laboratory, Cambridge, CB3 OHE, Madingley Road

来源：

PHYSICAL REVIEW LETTERS | 1996年 / 76卷 / 08期

关键词：

D O I：

10.1103/PhysRevLett.76.1284

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present the results of a total-energy pseudopotential simulation of the sliding process at a Sigma = 5 (001) twist grain boundary in germanium. Sliding involves a stick-slip mechanism with local rebonding among a few atoms, accompanied by the clearance of gap states. At large strain, spreading of disorder from the boundary interface produces a loss of strength in the system and would induce fracture. Finally we investigate the effects of temperature and strain rate on the sliding behavior.

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页码：1284 / 1287

页数：4

相关论文

共 10 条

[1]

Bollmann W., 1970, Crystal defects and crystalline interfaces

[2] DIFFUSION WITHOUT VACANCIES OR INTERSTITIALS - A NEW CONCERTED EXCHANGE MECHANISM [J].

PANDEY, KC .

PHYSICAL REVIEW LETTERS, 1986, 57 (18) :2287-2290

[3] ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS [J].

PAYNE, MC ;

TETER, MP ;

ALLAN, DC ;

ARIAS, TA ;

JOANNOPOULOS, JD .

REVIEWS OF MODERN PHYSICS, 1992, 64 (04) :1045-1097

[4] ABINITIO DETERMINATION OF THE STRUCTURE OF A GRAIN-BOUNDARY BY SIMULATED QUENCHING [J].

PAYNE, MC ;

BRISTOWE, PD ;

JOANNOPOULOS, JD .

PHYSICAL REVIEW LETTERS, 1987, 58 (13) :1348-1351

[5]

Sutton A. P., 1995, INTERFACES CRYSTALLI

[6] STRUCTURAL COMPLEXITY IN GRAIN-BOUNDARIES WITH COVALENT BONDING [J].

TARNOW, E ;

DALLOT, P ;

BRISTOWE, PD ;

JOANNOPOULOS, JD ;

FRANCIS, GP ;

PAYNE, MC .

PHYSICAL REVIEW B, 1990, 42 (06) :3644-3657

[7] PREDICTING THE STRUCTURE AND ENERGY OF A GRAIN-BOUNDARY IN GERMANIUM [J].

TARNOW, E ;

BRISTOWE, PD ;

JOANNOPOULOS, JD ;

PAYNE, MC .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (02) :327-333

[8] DIFFRACTION STUDY OF THE INFLUENCES OF BONDING TYPE AND MISORIENTATION ANGLE ON THE STRUCTURE OF [001] TWIST BOUNDARIES ALONG THE DIRECTION NORMAL TO THE INTERFACE [J].

VAUDIN, MD ;

LAMARRE, PA ;

SCHMUCKLE, F ;

SASS, SL .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1986, 54 (01) :21-35

[9] SELF-DIFFUSION IN INTRINSIC GERMANIUM AND EFFECTS OF DOPING ON SELF-DIFFUSION IN GERMANIUM [J].

VOGEL, G ;

HETTICH, G ;

MEHRER, H .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1983, 16 (32) :6197-6204

[10] A SEMI-EMPIRICAL TIGHT-BINDING THEORY OF THE ELECTRONIC-STRUCTURE OF SEMICONDUCTORS [J].

VOGL, P ;

HJALMARSON, HP ;

DOW, JD .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1983, 44 (05) :365-378