A coupled MC+MD framework using GNNs and MLIPs reproduces Fe-Co phase transition (1,000 K) and melting (1,690 K) temperatures while capturing structural transitions in Fe-Co-C alloys.
Near equiatomic FeCo alloys: Constitution, mechanical and magnetic properties.Progress in Materials Science50, 816–880 (2005)
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A Multi-Scale Machine Learning Framework for Coupled Chemical, Spin, and Structural Disorder in Alloys
A coupled MC+MD framework using GNNs and MLIPs reproduces Fe-Co phase transition (1,000 K) and melting (1,690 K) temperatures while capturing structural transitions in Fe-Co-C alloys.