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首页> 外文会议>Conference on damage to VUV, EUV, and X-ray optics VI >Influence of model parameters on a simulation of x-ray irradiated materials: example of XTANT code
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Influence of model parameters on a simulation of x-ray irradiated materials: example of XTANT code

机译：模型参数对X射线照射材料仿真的影响：Xtant代码的示例

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摘要

In this contribution an analysis of influence of model parameters on the results of simulations of material properties under free-electron laser irradiation is presented. It is based on the in-house hybrid code XTANT (X-ray-induced Thermal And Nonthermal Transition; N. Medvedev et. al, Phys. Rev. B 91 (2015) 054113), which combines tight binding molecular dynamics for atoms with Monte Carlo treatment of high-energy electrons and core-holes, and Boltzmann collision integrals for nonadiabatic (electron-phonon) coupling. Different parameterizations of transferable tight binding method for silicon are analyzed, namely basis sets sp~3 and sp~3s*. The sp~3 parameterization seems to provide a better agreement of the silicon damage threshold with experimental data. Further, the influence of different schemes of molecular dynamics periodic boundaries simulation is compared: constant volume vs Parrinello-Rahman constant pressure. Constant-volume scheme gives a better agreement with experimental transient properties, as could be expected. Parameters entering the calculations of optical properties are analyzed, showing virtually no effect on the outcome beyond trivial broadening of the peaks of the optical coefficients.
机译：在这一贡献中，介绍了模型参数对自由电子激光照射下材料特性模拟结果的影响分析。它基于内部混合码XTant（X射线诱导的热和非热转换; N.Medvedev等。Al，Phys。Rev. B 91（2015）054113），其结合了与原子的紧密结合分子动力学Monte Carlo处理高能电子和核心孔，并为非二极管（电子 - 声子）耦合的Boltzmann碰撞积分。分析了用于硅的可转移紧密结合方法的不同参数化，即依据SP〜3和SP〜3S *。 SP〜3参数化似乎提供了具有实验数据的硅损伤阈值的更好同意。此外，比较了分子动力学周期边界模拟的不同方案的影响：恒定体积Vs帕里诺勒-Rahman恒压。恒定体积方案与实验瞬态属性提供更好的协议，可以预期。分析进入光学性质计算的参数，几乎没有对超越光学系数峰的差异扩大的结果几乎没有影响。

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