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Filtering by: Publisher Modelling and Simulation in Materials Science and Engineering Remove constraint Publisher: Modelling and Simulation in Materials Science and Engineering

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  • Work
    Article
    Zhang, Xu
    A multiscale quasicontinuum density functional theory method is used to study the solid solution effect on dislocation nucleation during nanoindentation. Specifically, an Al thin film with Mg impurities is considered. We find that the solid solution e . . .
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    Article
    Adlakha, I.
    Dislocation core properties of tin (β-Sn) were investigated using the semi-discrete variational Peierls–Nabarro (SVPN) model. The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a dislocation with an . . .
  • Work
    Article
    Lu, Gang
    Impurities such as hydrogen (H) and helium (He) interact strongly with dislocations in metals. Using a multiscale quantum-mechanics/molecular-mechanics (QM/MM) approach, we have examined the interactions between the impurities (H and He) with dislocat . . .
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    Article
    Zhang, Xu
    The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the vacancy clusters . . .
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    Article
    Peng, Qing
    The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the vacancy clusters . . .
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    Article
    Curtin, W.A.
    Atomistic simulations of the interactions between dislocations, hydrogen atoms, and vacancies are studied to assess the viability of a recently proposed mechanism for the formation of nanoscale voids in Fe-based steels in the presence of hydrogen. Qua . . .
  • Work
    Article
    Chen, Zhengzheng
    We present an improved quantum mechanical (QM) and molecular mechanical (MM) coupling method for the study of metallic systems. The improved method is based on the earlier work of Choly et al (2005 Phys. Rev. B 71 094101). In this approach, quantum me . . .