机械化学和材料过程在石墨到钻石相转换过程中的相互作用
Brenden W Hamilton1, Timothy C Germann1
1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
The journal of physical chemistry letters
|September 19, 2023
概括
对石墨施加应变使相位转换能够在较低的压力下进行. 然而,由于缺陷形成的改变,形成钻石所需的能量显示为最小,减缓了转换动力学.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 固态物理 固态物理
背景情况:
- 分子中的分子内应变加快了反应,这种现象对于孤立系统来说是很好的理解.
- 凝聚物质的相位转换可能受到材料的特性和结构的影响,从而改变了典型的机械化学效应.
研究的目的:
- 研究平面外应变在压缩下诱导石墨相变的作用.
- 分析组合应变对石墨到钻石相变的能量和动力影响.
主要方法:
- 利用受引导的分子动力学模拟.
- 在石墨上施加外平面应变.
- 以恒定的应变速率压缩系统以诱导相位转换.
主要成果:
- 外平面应变在较低的压缩应变水平上促进相变.
- 钻石形成所需的总工作表现出局部最小值,与典型的机械化学结果有所不同.
- 在联合应变下改变的缺陷形成过程会影响转化路径和动力学.
结论:
- 在压缩下启动石墨相变的关键因素是外平面应变.
- 不同的菌株类型之间的相互作用改变了缺陷动态,影响了能量格局和反应速度.
- 观察到的动力学表明由于应变介导的缺陷变化,转化过程较慢.
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