超不压缩晶体的数据驱动发现来自散装模量和体积凝聚能量的普遍相关性
1Department of Engineering Mechanics, School of Civil Engineering, Wuhan University, Wuhan, Hubei 430072, People's Republic of China.
Journal of physics. Condensed matter : an Institute of Physics journal
|November 16, 2023
概括
一个新的通用相关性将压缩物质中的散积模量和凝聚能联系在一起. 这一发现使得能够预测材料的性质,并导致识别了25种超不压缩的晶体,其中一些超越了钻石.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 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
背景情况:
- 散体模量和凝聚能是基本的材料特性.
- 了解它们之间的关系对于材料设计和发现至关重要.
研究的目的:
- 导出和验证散装模量和体积凝聚能之间的通用相关性.
- 建立基于原子间键特性对材料性质的预测模型.
主要方法:
- 从原子间能量格局中推导出理论相关性.
- 使用第一原则计算对众多晶体的分析.
- 混合物规则的应用用于化合物属性预测.
主要成果:
- 建立了一个通用相关性B = k * ρe,将散体模量 (B) 和凝聚能 (ρe) 联系起来.
- 发现原子间键的应变至失效 (εs) 是结构依赖的,导致类似晶体结构的线性B-ρe关系.
- 使用混合规则对比例系数 (k) 的预测模型进行了验证.
- 发现了25个超不压缩的晶体,散量模量>400 GPa,与钻石相竞争.
结论:
- 导出相关性提供了一个强大的工具,用于预测从凝聚能量的散体模量.
- 这种方法有助于发现具有特殊机械性能的新材料.
- 这些发现提供了有关材料刚性和能量基本关系的见解.
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