Quantum mechanical simulations of microfracture in a complex material

被引：24

作者：

Galli, G ^{[1
]}

Gygi, F

Catellani, A

机构：

[1] Univ Calif Lawrence Livermore Natl Lab, Livermore, CA 94551 USA

[2] CNR, MASPEC, I-43001 Parma, Italy

来源：

PHYSICAL REVIEW LETTERS | 1999年 / 82卷 / 17期

关键词：

D O I：

10.1103/PhysRevLett.82.3476

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Microfracture in an amorphous semiconductor was investigated by means of first-principles molecular dynamics. A numerical experiment was performed in which a sample of amorphous silicon carbide was subjected to uniaxial strain until failure occurred. The onset of fracture could be unequivocally related to the chemical properties of the constituent species. Rearrangements of atoms following failure indicated a tendency towards Si segregation at the surface. Hardness properties inferred from the stress-strain relationship agree well with experimental data. This type of quantum simulation also provides an unbiased method for generating models of surfaces of complex disordered materials.

引用

页码：3476 / 3479

页数：4

共 12 条

[1]

ALLEN MP, 1989, COMPUTER SIMULATION, P232

[2] Connecting atomistic and mesoscale simulations of crystal plasticity [J].

Bulatov, V ;

Abraham, FF ;

Kubin, L ;

Devincre, B ;

Yip, S .

NATURE, 1998, 391 (6668) :669-672

[3] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[4] Reconstruction and thermal stability of the cubic SiC(001) surfaces [J].

Catellani, A ;

Galli, G ;

Gygi, F .

PHYSICAL REVIEW LETTERS, 1996, 77 (25) :5090-5093

[5] Influence of stress and defects on the silicon-terminated SiC(001) surface structure [J].

Catellani, A ;

Galli, G ;

Gygi, F ;

Pellacini, F .

PHYSICAL REVIEW B, 1998, 57 (19) :12255-12261

[6] COMPOSITION AND THERMAL-ANNEALING-INDUCED SHORT-RANGE ORDERING CHANGES IN AMORPHOUS HYDROGENATED SILICON-CARBIDE FILMS AS INVESTIGATED BY EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE AND INFRARED-ABSORPTION [J].

ELKHAKANI, MA ;

GUAY, D ;

CHAKER, M ;

FENG, XH .

PHYSICAL REVIEW B, 1995, 51 (08) :4903-4914

[7] HARDNESS AND YOUNGS MODULUS OF AMORPHOUS A-SIC THIN-FILMS DETERMINED BY NANOINDENTATION AND BULGE TESTS [J].

ELKHAKANI, MA ;

CHAKER, M ;

JEAN, A ;

BOILY, S ;

KIEFFER, JC ;

OHERN, ME ;

RAVET, MF ;

ROUSSEAUX, F .

JOURNAL OF MATERIALS RESEARCH, 1994, 9 (01) :96-103

[8] MICROSCOPIC STRUCTURE OF AMORPHOUS COVALENT ALLOYS PROBED BY ABINITIO MOLECULAR-DYNAMICS - SIC [J].

FINOCCHI, F ;

GALLI, G ;

PARRINELLO, M ;

BERTONI, CM .

PHYSICAL REVIEW LETTERS, 1992, 68 (20) :3044-3047

[9] AB-INITIO STUDY OF HYDROGENATION EFFECTS IN AMORPHOUS-SILICON CARBIDE [J].

FINOCCHI, F ;

GALLI, G .

PHYSICAL REVIEW B, 1994, 50 (11) :7393-7397

[10] Dislocation content of micropipes in SiC [J].

Heindl, J ;

Dorsch, W ;

Strunk, PP ;

Muller, SG ;

Eckstein, R ;

Hofmann, D ;

Winnacker, A .

PHYSICAL REVIEW LETTERS, 1998, 80 (04) :740-741

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