Phase transformations at interfaces: Observations from atomistic modeling |
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Affiliation: | 1. Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milano, Italy;2. Humboldt-Universität zu Berlin, Institut für Chemie, Unter den Linden 6, 10099 Berlin, Germany;1. Department of Chemical Physics, Fritz-Haber-Institute of the Max-Planck Society, Faradayweg 4-6, 14195 Berlin, Germany;2. Physik-Department E20, Technische Universität München, 85748 Garching, Germany;1. Fritz-Haber Institut der Max-Planck Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany;2. Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milano, Italy;1. Department of Chemical Physics, Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195, Berlin, Germany;2. Institute of Physics, University of Graz, Universitätsplatz 5, A-8010 Graz, Austria |
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Abstract: | We review the recent progress in theoretical understanding and atomistic computer simulations of phase transformations in materials interfaces, focusing on grain boundaries (GBs) in metallic systems. Recently developed simulation approaches enable the search and structural characterization of GB phases in single-component metals and binary alloys, calculation of thermodynamic properties of individual GB phases, and modeling of the effect of the GB phase transformations on GB kinetics. Atomistic simulations demonstrate that the GB transformations can be induced by varying the temperature, loading the GB with point defects, or varying the amount of solute segregation. The atomic-level understanding obtained from such simulations can provide input for further development of thermodynamics theories and continuous models of interface phase transformations while simultaneously serving as a testing ground for validation of theories and models. They can also help interpret and guide experimental work in this field. |
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Keywords: | Molecular dynamics Monte Carlo modeling Grain boundary phases Solute segregation Grain boundary migration Grain boundary diffusion |
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