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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…
cond-mat.mtrl-sci2026
Ferroelectric Switching in ZnO/Zn1-xMgxO Heterostructures: Atomistic Insights into Interfacial Coupling and Layer Architecture
Alireza Sepehrinezhad, Ali Mohammadi Dinani, Ece Gunay +4
Ferroelectric switching in heterostructures couples composition, layer topology, temperature, and interfacial boundary conditions. ReaxFF molecular dynamics isolates these variable…