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cond-mat.mtrl-sci2026
Data-driven candidate structure ensemble generation beyond the convex hull with crystALL approach
Adam M. Krajewski, Ricardo Amaral, Jonathan W. Siegel +4
Real materials consist of multiple stable or metastable states under real-world conditions, existing as statistical ergodic ensembles of configurations rather than ideal crystals.…
cond-mat.mtrl-sci2026
Resolving the structural stability of the hydrogen storage borohydride NaCa(BH4)3 via data-driven screening and first-principles lattice dynamics
Sanaa Ismail, Ricardo Amaral, Attia A. Gadallah +2
Equimolar NaCa(BH) offers a theoretical hydrogen capacity of 11.24 wt.% and a decomposition enthalpy expected to fall between those of NaBH and Ca(BH), but it h…