用于大规模原子模拟的从头算信息电子阻止模型的验证
Validation of an Ab Initio-Informed Electronic Stopping Model for Large-Scale Atomistic Simulations
- Aalto University（阿尔托大学）
机构由 AI 辅助整理，请以论文原文为准。
中文总结 AI 辅助
该研究首次通过实验离子透射对比，验证了Tamm模型在电子阻止区域的准确性，支持其用于大规模辐射级联模拟。
中文摘要 AI 辅助
在辐射损伤的原子模拟中，准确模拟非绝热电子能量耗散仍然是一个关键挑战。现有模型通常依赖任意阈值，并忽略轨迹依赖、能带结构和非线性效应。Tamm等人开发的模型（doi: https://doi.org/10.1103/PhysRevLett.120.185501）为原子模拟提供了电子耗散的非经验描述，但尚未在电子阻止区域进行直接基准测试。我们通过将原子模拟与实验离子透射实验进行比较，首次进行了此类基准测试。该模型准确捕捉了预测能量损失的大小和轨迹依赖性。这些结果支持了该模型在预测性大规模辐射级联原子模拟中的可靠性。
英文摘要
Accurately modeling nonadiabatic electronic energy dissipation in atomistic simulations of radiation damage remains a key challenge. Existing models often rely on arbitrary thresholds and neglect trajectory-dependent, band-structure, and nonlinear effects. A model developed by Tamm \textit{et al.} (\href{https://doi.org/10.1103/PhysRevLett.120.185501}{doi:10.1103/PhysRevLett.120.185501}) offers a nonempirical description of electronic dissipation for atomistic simulations, but has not been directly benchmarked in the electronic stopping regime. We present the first such benchmark via the comparison of atomistic simulations with experimental ion transmission experiments. The model accurately captures the magnitude and trajectory-dependence of the predicted energy losses. These results support the reliability of the model for predictive large-scale atomistic simulations of radiation cascades.
