High-pressure melting and elastic behavior of vanadium and niobium based on ab initio and machine learning molecular dynamics Article Swipe
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· 2025
· Open Access
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· DOI: https://doi.org/10.48550/arxiv.2511.20197
Under high pressure, the group-VB transition metals vanadium (V) and niobium (Nb) exhibit simple crystal structures but complex physical behaviors, such as anomalous compression-induced softening and heating-induced hardening (CISHIH). Meanwhile, the impact of lattice thermal expansion-induced softening at elevated temperatures on HIH is yet to be investigated. Therefore, this study utilized ab initio (AIMD) and machine learning molecular dynamics (MLMD) to investigate the melting and abnormal mechanical softening-hardening behaviors of V and Nb under high pressure. Simulations reveal that the high-temperature Pnma phase of Nb reported in previous experimental studies is highly susceptible to mechanical instability and reverts to the body-centered cubic (BCC) phase. This discovery prompted a revised determination of the high-pressure melting line of Nb. The melting temperature of Nb significantly exceeds the existing theoretical and experimental estimate compared with that of V. AIMD simulations demonstrate that atomic thermal displacements have a greater influence on the HIH of V and Nb than pure electron temperature effects. In addition, the temperature-dependent anomalous elastic properties of V and Nb were investigated within a pressure range of 0-250 GPa using MLMD. The mechanical properties of V and Nb transitioned from HIH to heating-induced softening, elucidating the competition between thermal-expansion-induced softening and HIH. This study advances fundamental understanding of V and Nb physics, providing crucial theoretical foundations for establishing accurate equations of state and constitutive models for these metals.
Related Topics
- Type
- preprint
- Landing Page
- https://doi.org/10.48550/arxiv.2511.20197
- OA Status
- green
- OpenAlex ID
- https://openalex.org/W7106785533
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W7106785533Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.48550/arxiv.2511.20197Digital Object Identifier
- Title
-
High-pressure melting and elastic behavior of vanadium and niobium based on ab initio and machine learning molecular dynamicsWork title
- Type
-
preprintOpenAlex work type
- Publication year
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2025Year of publication
- Publication date
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2025-11-25Full publication date if available
- Authors
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Wang Hao, Wang Dan, Hao Long, Li Jun, Geng, Hua Y.List of authors in order
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https://doi.org/10.48550/arxiv.2511.20197Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
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https://doi.org/10.48550/arxiv.2511.20197Direct OA link when available
- Concepts
-
Niobium, Softening, Materials science, Vanadium, Molecular dynamics, Ab initio, Thermodynamics, Condensed matter physics, Ab initio quantum chemistry methods, Crystal structure, Crystal structure prediction, Melting point, Phase transition, Melting temperature, Hardening (computing), Atmospheric temperature range, Crystal (programming language), Single crystal, Phonon, Thermal, Lattice (music), Intermetallic, Phase (matter)Top concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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| cited_by_percentile_year | |
| countries_distinct_count | 0 |
| institutions_distinct_count | 5 |
| citation_normalized_percentile |