Finite‐temperature properties of NbO2 from a deep‐learning interatomic potential
Abstract Using first‐principles‐based machine‐learning potential, molecular dynamics (MD) simulations are performed to investigate the micro‐mechanism in phase transition of NbO2. Treating the DFT results of the low‐ and intermediate‐temperature phases of NbO2 as training data in the deep‐learning m...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley-VCH
2025-06-01
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| Series: | Materials Genome Engineering Advances |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/mgea.70011 |
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