Pressure-induced transformation of Nb2O5 under shock compression from first principles

Weck, Philippe F.; Moore, Nathan W.

doi:10.1063/12.0032366

Title: Pressure-induced transformation of Nb₂O₅ under shock compression from first principles

Journal Article · 09 December 2024 · AIP Conference Proceedings

DOI: https://doi.org/10.1063/12.0032366 · OSTI ID:2481184

Weck, Philippe F. ^[1]; Moore, Nathan W. ^[1]

Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Ab initio molecular dynamics (AIMD) simulations were carried out to investigate the equation of state of Nb₂O₅ and its pressure-density relationship under shock conditions. Here, the focus of this study is on the monoclinic B-Nb₂O₅ (C2/c) polymorph. Enthalpy calculations from AIMD trajectories at 300 K show that the pressure-induced transformation between the thermody-namically most stable crystalline monoclinic parent phase H-Nb₂O₅ (P2/m) and B-Nb₂O₅ occurs at ~1.9 GPa. This H→B transition is energetically more favorable than the H→L(Pmm2) pressure-induced transition recently observed at ~5.9-9.0 GPa. The predicted shock properties of Nb₂O₅ polymorphs are also compared to their Nb and NbO₂ counterparts to assess the impact of niobium oxidation on shock response.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 2481184

Report Number(s):: SAND--2024-16674J

Journal Information:: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: -1 Vol. 3066; ISSN 0094-243X

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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