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physics.chem-ph2026
Preparation sequence controls oxygen partitioning between boron and lithium on tungsten
Predrag S Krstic, Meral Sharkass, Swarit Dwivedi +3
Classical reactive molecular dynamics of boron- and lithium-conditioned tungsten surfaces show that the order in which boron and oxygen are introduced - not the boron inventory - c…
physics.chem-ph2025
Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures
Predrag S. Krstic, Swarit Dwivedi, Adri C. T. van Duin +1
Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. Th…