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cond-mat.mtrl-sci2026
Water Phase Diagram from a General-Purpose Atomic Cluster Expansion Potential
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz +1
Water's phase diagram remains one of the most intricate and challenging benchmarks in molecular modeling. In this study, we compute the phase diagram of water using an Atomic Clust…
cond-mat.mtrl-sci2025
Early Stages of Self-Healing at Tungsten Grain Boundaries from Ab Initio Machine Learning Simulations
Jorge Suárez-Recio, Pablo M. Piaggi, Francisco J. DomÃnguez-Gutiérrez +2
Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is a…