Learning Grain-Boundary Segregation: From First Principles to Polycrystals.
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DOI: 10.1103/physrevlett.129.046102
Abstract: The segregation of solute atoms at grain boundaries (GBs) can strongly impact the structural and functional properties of polycrystals. Yet, due to the limited availability of simulation tools to study polycrystals at the atomistic scale… read more here.
Keywords: segregation first; grain boundary; boundary segregation; learning grain ... See more keywords