Coupling quantum and continuum scales to predict crack tip dislocation nucleation

被引：33
作者：
Nair, A. K. [1 ]
Warner, D. H. [1 ]
Hennig, R. G. [2 ]
Curtin, W. A. [3 ]
机构：
[1] Cornell Univ, Sch Civil & Environm Engn, Ithaca, NY 14853 USA
[2] Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
[3] Brown Univ, Div Engn, Providence, RI 02912 USA
来源：
SCRIPTA MATERIALIA | 2010年 / 63卷 / 12期
关键词：
Multiscale modeling; Density functional theory; Fracture; Metal and alloys; Dislocations; INTERATOMIC POTENTIALS; METALS; DYNAMICS;
D O I：
10.1016/j.scriptamat.2010.08.038
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
A quantum-continuum multiscale coupling of Kohn-Sham density functional theory to continuum material is presented that can handle mechanics problems in metals when long-range stress fields are present, such as occurs for dislocations and cracks. The method has quantifiable and controllable coupling errors that can be minimized at computationally tractable system sizes. Using both generalized gradient and local density approximation exchange correlation functionals, the nucleation of a dislocation from a crack tip in aluminum is then predicted. Both functionals yield similar results, and predictions using Rice's continuum Peierls model are within 20% of the quantum values. This multiscale method is easily extendable to crack-tip problems involving alloys and chemical embrittlements. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：1212 / 1215
页数：4
相关论文
共 24 条
  • [1] Hybrid atomistic simulation methods for materials systems
    Bernstein, N.
    Kermode, J. R.
    Csanyi, G.
    [J]. REPORTS ON PROGRESS IN PHYSICS, 2009, 72 (02)
  • [2] General-stacking-fault energies in highly strained metallic environments: Ab initio calculations
    Brandl, C.
    Derlet, P. M.
    Van Swygenhoven, H.
    [J]. PHYSICAL REVIEW B, 2007, 76 (05)
  • [3] Concurrent coupling of length scales: Methodology and application
    Broughton, JQ
    Abraham, FF
    Bernstein, N
    Kaxiras, E
    [J]. PHYSICAL REVIEW B, 1999, 60 (04) : 2391 - 2403
  • [4] INTERATOMIC POTENTIALS FROM 1ST-PRINCIPLES CALCULATIONS - THE FORCE-MATCHING METHOD
    ERCOLESSI, F
    ADAMS, JB
    [J]. EUROPHYSICS LETTERS, 1994, 26 (08): : 583 - 588
  • [5] Fischer LL, 2001, J MECH PHYS SOLIDS, V49, P635, DOI 10.1016/S0022-5096(00)00042-9
  • [6] Characterization and visualization of the lattice misfit associated with dislocation cores
    Hartley, CS
    Mishin, Y
    [J]. ACTA MATERIALIA, 2005, 53 (05) : 1313 - 1321
  • [7] Locality of the density matrix in metals, semiconductors, and insulators
    Ismail-Beigi, S
    Arias, TA
    [J]. PHYSICAL REVIEW LETTERS, 1999, 82 (10) : 2127 - 2130
  • [8] Low-speed fracture instabilities in a brittle crystal
    Kermode, J. R.
    Albaret, T.
    Sherman, D.
    Bernstein, N.
    Gumbsch, P.
    Payne, M. C.
    Csanyi, G.
    De Vita, A.
    [J]. NATURE, 2008, 455 (7217) : 1224 - U41
  • [9] Crack tip dislocation nucleation in FCC solids
    Knap, J
    Sieradzki, K
    [J]. PHYSICAL REVIEW LETTERS, 1999, 82 (08) : 1700 - 1703
  • [10] AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS
    KRESSE, G
    HAFNER, J
    [J]. PHYSICAL REVIEW B, 1993, 48 (17): : 13115 - 13118
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