Preparation sequence controls oxygen partitioning between boron and lithium on tungsten

Abstract

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 - controls surface chemistry. On a thin engineered tungsten oxide, boron captures 81% of oxygen and consumes the oxide; on an engineered ~2 nm mixed WO3/WO2 film, boron captures only 20% and leaves 52% of reaction-zone tungsten in WO3-like coordination; and in a co-deposited W-B substrate later exposed to oxygen, boron captures only 28% despite a tenfold larger inventory. Adding lithium leaves the oxide-first cases unchanged but transforms the co-deposited case, where lithium becomes the dominant oxygen captor (58%) and a lithium-borate-glass-like network form. We outline the expected, divergent responses of the boron-only and boron-plus-lithium materials to deuterium irradiation.