Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture

被引：262

作者：

Abraham, FF ^{[1
]}

Broughton, JQ

Bernstein, N

Kaxiras, E

机构：

[1] IBM Corp, Almaden Res Ctr, Div Res, San Jose, CA 95120 USA

[2] USN, Res Lab, Complex Syst Theory Branch, Washington, DC 20375 USA

[3] Harvard Univ, Dept Phys, Div Engn & Appl Sci, Cambridge, MA 02138 USA

来源：

EUROPHYSICS LETTERS | 1998年 / 44卷 / 06期

关键词：

D O I：

10.1209/epl/i1998-00536-9

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have coupled the continuum, the atomistic, and the quantum descriptions of matter for a unified treatment of the dynamic fracture of silicon. We have devised schemes for handshaking between the finite-element, molecular dynamics and semi-empirical tight-binding representations. We illustrate and validate the methodology for brittle crack propagation in silicon.

引用

页码：783 / 787

页数：5

共 13 条

[1] Instability dynamics in three-dimensional fracture: An atomistic simulation
Abraham, FF
Schneider, D
Land, B
Lifka, D
Skovira, J
Gerner, J
Rosenkrantz, M
[J]. JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 1997, 45 (09) : 1461 - 1471
[2] INSTABILITY DYNAMICS OF FRACTURE - A COMPUTER-SIMULATION INVESTIGATION
ABRAHAM, FF
BRODBECK, D
RAFEY, RA
RUDGE, WE
[J]. PHYSICAL REVIEW LETTERS, 1994, 73 (02) : 272 - 275
[3] Nonorthogonal tight-binding Hamiltonians for defects and interfaces in silicon
Bernstein, N
Kaxiras, E
[J]. PHYSICAL REVIEW B, 1997, 56 (16): : 10488 - 10496
[4] BROUGHTON JQ, UNPUB
[5] COTTRELL AH, 1964, MECHANICAL PROPERTIE
[6] IMPLEMENTATION OF REACTION FIELD METHODS IN QUANTUM-CHEMISTRY COMPUTER CODES
DEVRIES, AH
VANDUIJNEN, PT
JUFFER, AH
RULLMANN, JAC
DIJKMAN, JP
MERENGA, H
THOLE, BT
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (01) : 37 - 55
[7] FREUND LB, 1990, DYNAMICAL FRACTURE M
[8] Hughes T. J. R., 2012, The finite element method: linear static and dynamic finite element analysis
[9] DYNAMICS AND MORPHOLOGY OF BRITTLE CRACKS - A MOLECULAR-DYNAMICS STUDY OF SILICON-NITRIDE
NAKANO, A
KALIA, RK
VASHISHTA, P
[J]. PHYSICAL REVIEW LETTERS, 1995, 75 (17) : 3138 - 3141
[10] A multi-scale atomistic-continuum modelling of crack propagation in a two-dimensional macroscopic plate
Rafii-Tabar, H
Hua, L
Cross, M
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, 10 (11) : 2375 - 2387

← 1 2 →