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Atomistic aspects of fracture

: Bitzek, E.; Kermode, J.R.; Gumbsch, P.

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International Journal of Fracture 191 (2015), No.1-2, pp.13-30
ISSN: 0376-9429
ISSN: 1573-2673
ISSN: 0020-7268
Journal Article, Electronic Publication
Fraunhofer IWM ()
fracture; atomistic simulations; MD; DFT; stress-corrosion cracking; grain boundary; bond trapping; molecular-dynamics simulation; tilt grain-boundaries; liquid-metal embrittlement; crack front waves; brittle-fracture; intergranular fracture; stress-corrosion; single-crystals; BCC iron; ductile transitions

Any fracture process ultimately involves the rupture of atomic bonds. Processes at the atomic scale therefore critically influence the toughness and overall fracture behavior of materials. Atomistic simulation methods including large-scale molecular dynamics simulations with classical potentials, density functional theory calculations and advanced concurrent multiscale methods have led to new insights e.g. on the role of bond trapping, dynamic effects, crack-microstructure interactions and chemical aspects on the fracture toughness and crack propagation patterns in metals and ceramics. This review focuses on atomistic aspects of fracture in crystalline materials where significant advances have been achieved over the last ten years and provides an outlook on future perspectives for atomistic modelling of fracture.