Learning ab initio phase-field models

תקציר מקורי באנגליתarXiv:2610.01432v1 Announce Type: cross Abstract: Simulating microstructure evolution requires quantum-mechanical accuracy and mesoscopic reach in length and time scales, a combination that no current method achieves. Classical phase-field models provide this reach, but their accuracy is limited by phenomenological free energies and mobilities. Here we develop a framework for learning ab initio phase-field models, where the mesoscopic equation is not postulated but derived from a Mori-Zwanzig projection of molecular dynamics onto species-density fields under explicit assumptions. The nonlocal free energy and mobility left unspecified by this equation are parametrized by neural networks and learned from short molecular dynamics trajectories generated with machine-learning interatomic potent