在辐射下揭示钻石中异质和非线性电子停止:实时TDDFT研究
Junze Gao1,2,3, Yi Li1,2,3,4, Jinsen Han1,2,3,4
1College of Science, National University of Defense Technology, Changsha 410073, China.
The Journal of chemical physics
|October 15, 2025
概括
由于原子化机制,钻石表现出独特的电子制止力 (Se). 辐射揭示了低速异型Se和非线性缩放,这对于预测辐射损伤至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 计算物理 计算物理
- 固态物理 固态物理
背景情况:
- 钻石的辐射耐受性是航空航天电子的关键.
- 钻石中电子停止功率 (Se) 的原子机制尚未完全理解.
研究的目的:
- 在辐射下研究钻石中电子停止功率 (Se) 的原子化机制.
- 在不同的晶体学方向探索Se的异构性和速度依赖性.
主要方法:
- 采用实时的时间依赖密度函数理论 (rt-TDDFT) 模拟.
- 在通道 (<100>,<110>,<111>) 和通道外轨迹沿着散装钻石中模拟辐射.
主要成果:
- 在Se中观察到显著的异质性,<110>通道在布拉格峰值时显示出比<100>/<111>通道低35%的停止功率.
- 在低速度 (<0.5AU) 发现非线性Se缩放. ),归因于诱导的杂质状态,使得Zener类道化.
- 确定了对Se的轨道选择性贡献,2p电子在较低速度主导,2s电子在较高速度激活.
结论:
- 钻石表现出独特的电子停止行为,与自由电子气体预测不同.
- 这些发现对于准确预测极端环境中的基于钻石的电子产品中的辐射损伤至关重要.
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