在高氧化物中发现稳定的短距离秩序,在贝叶斯优化的帮助下
1Department of Interdisciplinary Engineering, School of Engineering, Kyushu University, Kasuga, Fukuoka 816-8580, Japan.
Journal of chemical theory and computation
|November 3, 2025
概括
研究人员开发了一种新方法,以在高氧化物 (HEO) 中找到稳定的原子排列. 这种方法准确地模拟了短程订单 (SRO),揭示了Jahn-Teller效应.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
- 固态化学 固态化学
背景情况:
- 高氧化物 (HEO) 是一种新型材料,由于混合多元素而具有独特的特性.
- 准确的HEO理论建模是具有挑战性的,因为固有的配置障碍和短距离顺序 (SRO).
- 现有的计算模型往往过于简化了随机性,无法捕捉到现实的SRO.
研究的目的:
- 开发一种方法来识别高氧化物 (HEO) 中的稳定短程顺序 (SRO).
- 准确预测原子配置,并了解高温体中的稳定机制.
- 提高高等教育机构理论计算的准确性和现实性.
主要方法:
- 在一个代表性的岩盐型HEO中优化金属原子排列, (NiMgCuCoZn) O.O.
- 根据邻近的金属原子对提取描述符.
- 应用第一原则计算和贝叶斯优化来识别稳定的配置.
主要成果:
- 成功开发了一种方法来识别HEO中稳定的SRO.
- 使用贝叶斯优化方法精确确定了一个非常稳定的原子配置.
- 使用第二近邻描述符的预测模型显示的准确性高于近邻模型.
- 一个涉及Cu-O对的合作Jahn-Teller效应被确定为结构稳定的关键贡献者.
结论:
- 开发的方法为HEO稳定机制提供了更深入的见解.
- 这种方法可以为复杂材料 (如高质量物质) 提供更准确和更现实的理论计算.
- 了解SRO对于利用高氧化物的潜力至关重要.
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