解释碳化碳的形成能力与有效原子大小不匹配
Andreas Kretschmer1, Paul Heinz Mayrhofer2
1Institute of Materials Science and Technology E308, TU Wien, Gumpendorferstrasse 7, 1060, Vienna, Austria. andreas.kretschmer@tuwien.ac.at.
Scientific reports
|March 27, 2024
概括
对于多主元素材料的形成能力 (EFA) 描述符是不可靠的. 原子尺寸差异,而不是,更好地预测复杂陶中的单相固体溶液.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料科学科学 计算材料科学
背景情况:
- 多主元素材料具有独特的特性.
- 形成能力 (EFA) 是预测单相形成的一个常见描述符.
- 预测相位稳定的现有方法可能是计算密集的.
研究的目的:
- 批判性地评估EFA描述符,用于预测复杂材料中的单相形成.
- 在固体溶液中确定更可靠的相稳定性描述器.
- 探索替代理论框架,以了解多组件系统中的相位形成.
主要方法:
- 使用原子放松研究了EFA描述器.
- 使用特殊的准随机结构 (SQS) 进行建模.
- 分析了EFA,格子扭曲和原子尺寸差异之间的相关性.
主要成果:
- 发现了EFA和格子扭曲之间的反向相关性.
- 证明了很大的原子尺寸差异促进了多相化合物.
- 表明,小的原子尺寸差异有利于单相化合物.
结论:
- EFA参数并不总是单相形成的可靠预测指标.
- 原子大小差异是固溶液相稳定性的关键因素.
- 休姆-罗瑟里规则有效预测复杂陶的相稳定性,为基于的方法提供了替代方案.
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