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Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
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用基于机器学习潜力的大规模分子动力学模拟,对BaTiO3中相变的核量子效应进行定量评估

Kansei Kanayama1, Kazuaki Toyoura1

  • 1Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.

Journal of physics. Condensed matter : an Institute of Physics journal
|February 28, 2025
PubMed
概括

核量子效应 (NQE) 显著影响酸 (BaTiO3) 的相位过渡,降低温度和压力. 这些量子效应即使在室温下也至关重要,影响材料的性能.

关键词:
机器学习潜力 机器学习潜力分子动力学分子动力学佩洛夫斯基特是一种矿.一个相位图的相位图.阶段过渡 阶段过渡 阶段过渡量子热浴是一个量子热浴.

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