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Author: Albe, Karsten ×

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    Influence of grain size and composition, topology and excess free volume on the deformation behavior of Cu–Zr nanoglasses
    (Frankfurt, M. : Beilstein-Institut zur Förderung der Chemischen Wissenschaften, 2015) Şopu, Daniel; Albe, Karsten
    The influence of grain size and composition on the mechanical properties of Cu–Zr nanoglasses (NGs) is investigated by molecular dynamics simulations using two model glasses of different alloy composition, namely Cu64Zr36 (Cu-rich) and Cu36Zr64 (Zr-rich). When the grain size is increased, or the fraction of interfaces in these NGs is decreased, we find a transition from a homogeneous to an inhomogeneous plastic deformation, because the softer interfaces are promoting the formation shear transformation zones. In case of the Cu-rich system, shear localization at the interfaces is most pronounced, since both the topological order and free volume content of the interfaces are very different from the bulk phase. After thermal treatment the redistribution of free volume leads to a more homogenous deformation behavior. The deformation behavior of the softer Zr-rich nanoglass, in contrast, is only weakly affected by the presence of glass–glass interfaces, since the interfaces don’t show topological disorder. Our results provide clear evidence that the mechanical properties of metallic NGs can be systematically tuned by controlling the size and the chemical composition of the glassy nanograins.
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    Anisotropic solid-liquid interface kinetics in silicon: An atomistically informed phase-field model
    (Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2017) Bergmann, Sibylle; Barragan-Yani, Daniel A.; Flegel, Elke; Albe, Karsten; Wagner, Barbara
    We present an atomistically informed parametrization of a phase-field model for describing the anisotropic mobility of liquid-solid interfaces in silicon. The model is derived from a consistent set of atomistic data and thus allows to directly link molecular dynamics and phase field simulations. Expressions for the free energy density, the interfacial energy and the temperature and orientation dependent interface mobility are systematically fitted to data from molecular dynamics simulations based on the Stillinger-Weber interatomic potential. The temperature-dependent interface velocity follows a Vogel-Fulcher type behavior and allows to properly account for the dynamics in the undercooled melt.