Computer simulation of heterogeneous nucleation and crystal growth in metallic alloys

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Monte Carlo (MC) and Molecular Dynamics (MD) simulation techniques are used to investigate heterogeneous nucleation and crystal growth in one-component and binary metallic systems. Phase-field as well as phase-field crystal approaches, density functional theory (DFT) and classical nucleation theory shall be tested by studying various properties of solid-liquid interfaces, growth kinetics, transport properties of the melt, nucleation barriers and nucleation rates. MD simulation of crystalline nuclei on different structured substrates allows to elucidate the structure of the nuclei and, in particular for binary systems, the role of defects during growth. The starting configurations for the latter runs are provided by MC simulations in conjunction with umbrella sampling; these MC simulations are also used to determine nucleation barriers and to study the structure of critical nuclei.