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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射线辐射材料模拟的影响：XTANT代码示例

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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：在此贡献中，分析了模型参数对自由电子激光辐照下材料性能模拟结果的影响。它基于内部混合代码XTANT（X射线诱导的热和非热转变； N。Medvedev等人，Phys。Rev. B 91（2015）054113），该方法将原子的紧密结合分子动力学与用于非绝热（电子-声子）耦合的高能电子和核孔的蒙特卡洛处理以及玻尔兹曼碰撞积分。分析了硅可转移紧密结合方法的不同参数化，即基数sp〜3和sp〜3s *。 sp〜3参数化似乎可以使硅损伤阈值与实验数据更好地吻合。此外，比较了分子动力学周期性边界模拟的不同方案的影响：恒定体积与Parrinello-Rahman恒定压力。如预期的那样，恒定体积方案可以更好地与实验瞬态特性达成一致。分析了进入光学性质计算的参数，显示出除光学系数峰值的平缓加宽外，对结果几乎没有影响。

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  • 来源
    《Damage to VUV, EUV, and X-ray optics VI》|2017年|102360I.1-102360I.8|共8页
  • 会议地点 Prague(CZ)
  • 作者

    Nikita Medvedev; Vladimir Lipp;

  • 作者单位

    Institute of Physics, Academy of Science of Czech Republic, Na Slovance 1999/2, 18221 Prague 8, Czech Republic,Institute of Plasma Physics, Academy of Science of Czech Republic, Za Slovankou 1782/3, 18200 Prague 8, Czech Republic;

    Center for Free-Electron Laser Science, DESY, D-22607 Hamburg, Germany;

  • 会议组织
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Transferable tight binding; Silicon; Free-electron laser; XTANT;

    机译：可转移的紧密装订；硅;自由电子激光XTANT;

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