Search Results - Liang Si
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Domain and switching dynamics in antiferroelectric PbZrO3: Machine learning molecular dynamics simulation
Published 2025-06-01Get full textAbstract Antiferroelectric (AFE) materials have received great attention because of their potential applications in the energy sector. Nevertheless, the properties of AFE materials have not been explored for a long time, especially the atomic‐scale understanding of AFE domain walls. Here, using firs...
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Finite‐temperature properties of NbO2 from a deep‐learning interatomic potential
Published 2025-06-01Get full textAbstract 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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