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价值电子度作为控制耐火性高性碳化物断裂阻力的关键参数

Davide G Sangiovanni¹, Kevin Kaufmann², Kenneth Vecchio²

¹Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.

Science advances

|September 13, 2023

概括

高碳化物 (HECs) 在它们的价值电子度 (VEC) 超过9.4.4时表现出更好的断裂抵抗. 这一发现使得更强,更可靠的先进陶的计算设计成为可能.

科学领域:

材料科学材料科学材料科学
固态物理固态物理
计算材料科学科学计算材料科学

背景情况:

高碳化物 (HECs) 具有优越的硬度,但遭受脆性,限制了它们的应用.
耐火HEC由于其可调节的特性而引起了极大的兴趣.
陶的脆性是可靠性的一个主要挑战.

研究的目的:

为了研究立方-B1 HECs的断裂阻力.
为了确定断裂阻力和电子结构之间的相关性.
开发一个用于工程HEC变形机制的计算策略.

主要方法:

在不同负载下对散装HEC标本进行纳米印花实验.
在拉伸应力下的HECs的初始分子动力学模拟.
电子结构分析侧重于价值电子度 (VEC).

主要成果:

立方-B1 HEC 的断裂阻力与 VEC 直接相关.
确定了大约9.4个电子/方程式单位的VEC值,以提高抗破裂性.
电子金属状态在VEC 9.4的简单重混合激活了转换可塑性.

结论:

VEC是提高HEC的断裂阻力的一个关键参数.
基于VEC的计算指导可用于设计变形机制.
这种方法促进了可靠的高,固体溶液和化陶的开发.

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相关概念视频

Fermi Level Dynamics

Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...