电子和格子扭曲诱导耐火多元件化物中的弹性软化
Prince Sharma1, Ganesh Balasubramanian1
1Institute for Functional Materials & Devices, Lehigh University, Bethlehem, Pennsylvania 18015, United States.
概括
多组件化物表现出意想不到的弹性软化,与对硬度增强的预期相反. 这种现象与这些先进材料中的键和电子电荷分布的改变有关.
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:
- 化物以其特殊的硬度而闻名,因为它具有强大的-键.
- 添加多个主要元素通常预计会增强结构性质.
研究的目的:
- 调查多元元素对耐火化物的影响.
- 揭示这些化合物的弹性软化现象.
主要方法:
- 第一个原则的预测 (计算建模).
- 对单相多主元素化物的实验数据进行比较.
主要成果:
- 在多元组件玻化物中观察到弹性软化 (散体和扬模量减少).
- 归因于-键延长/扭曲和电荷密度扰动的软化.
- 突出了阴离子差异和过渡金属d电子配置的作用.
结论:
- 多组件耐火化物可以表现出弹性软化,而不是硬化.
- 电子结构的变化,特别是d电子配置,对于这种软化至关重要.
- 这些发现挑战了传统的理解,并指导了未来的材料设计.
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