A comparative study of fracture in Al: quantum mechanical vs. empirical atomistic description

DOI10.1016/j.jmps.2011.01.008zbMath1270.74014arXiv0907.3572OpenAlexW2155933670MaRDI QIDQ361362

Qing Peng, Gang Lu

Publication date: 29 August 2013

Published in: Journal of the Mechanics and Physics of Solids (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/0907.3572

zbMATH Keywords

fracture mechanicsplastic deformationdislocationsatomistic simulationfirst-principles electron structure theory

Mathematics Subject Classification ID

Theories of fracture and damage (74A45) Applications of quantum theory to specific physical systems (81V99) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Cites Work

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• Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
• A Peierls criterion for the onset of deformation twinning at a crack tip.
• An adaptive finite element approach to atomic-scale mechanics. -- The quasicontinuum method
• A first-principles measure for the twinnability of FCC metals
• VI. The phenomena of rupture and flow in solids
• Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers

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