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.
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BibTeX
@misc{krstic2026preparation,
title = {{Preparation sequence controls oxygen partitioning between boron and lithium on tungsten}},
author = {Predrag S Krstic and Meral Sharkass and Swarit Dwivedi and Dalia Sayed Ahmed and Yun Kyung Shin and Adri CT van Duin},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.02905},
eprint = {2610.02905},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.02905},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Preparation sequence controls oxygen partitioning between boron and lithium on tungsten
AU - Predrag S Krstic
AU - Meral Sharkass
AU - Swarit Dwivedi
AU - Dalia Sayed Ahmed
AU - Yun Kyung Shin
AU - Adri CT van Duin
PY - 2026
DA - 2026/10/02
PB - arXiv
DO - 10.48550/arxiv.2610.02905
UR - https://arxiv.org/abs/2610.02905
AB - 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.
ER -