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  1. No Access

    Article

    Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications

    Multi-methodological approaches combining quantum-mechanical and/or atomistic simulations with continuum methods have become increasingly important when addressing multi-scale phenomena in computational materi...

    M. Friák, T. Hickel, B. Grabowski, L. Lymperakis… in The European Physical Journal Plus (2011)

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    Article

    Ab initio simulation of a tensile test in MoSi2 and WSi2

    The tensile test in transition metal disilicides with C11b structure is simulated by ab initio electronic structure calculations using full potential linearized augmented plane wave method (FLAPW). Full relaxatio...

    M. Friák, M. Šob, V. Vitek in MRS Online Proceedings Library (2000)

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    Article

    AB Initio Study of Changes in the Magnetism of Iron During the BCC-HCP Phase Transformation

    The pressure-induced bcc-hcp transformation in iron is studied ab initio by following a constant-volume one-parameter transformation path. The calculations are performed in the generalized gradient approximati...

    M. Šob, M. Friák, L. G. Wang, V. Vitek in MRS Online Proceedings Library (1998)