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A new directional model for the electronic frictional forces in molecular dynamics simulations of radiation damage in metals

机译:金属摩擦辐射分子动力学模拟中电子摩擦力的新方向模型

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The damage caused by collision cascades in irradiated materials forms the initial conditions for longer term microstructural evolution. The exchange of energy between electrons and ions during cascades can significantly affect this damage. Models for incorporating this exchange within classical molecular dynamics (MDs) simulations exist, but most approximate the ion-electron energy transfer via a damping force, opposed to ionic motion. Although such forces predict the total energy transfer over the duration of cascades, they do not capture the complex dependence of the non-conservative electronic friction force on the speed, direction and atomic environment of individual ions. Here we present a new model for the electronic friction force, derived from quantum-classical Ehrenfest dynamics, which captures this complexity and is suitable for inclusion in existing MD codes at near-zero computational cost. We show that our model reproduces the atomic level detail of the non-conservative electronic force in time-dependent tight-binding simulations of cascades.
机译:辐照材料中的碰撞级联所造成的损坏形成了长期微观结构演变的初始条件。级联期间电子和离子之间的能量交换会严重影响这种破坏。存在将这种交换结合到经典分子动力学(MDs)模拟中的模型,但是大多数模型通过与离子运动相反的阻尼力来近似离子电子能量传递。尽管这样的力预测了级联期间的总能量转移,但它们并未反映出非保守电子摩擦力对单个离子的速度,方向和原子环境的复杂依赖性。在这里,我们提出了一种新的电子摩擦力模型,该模型源自量子经典的埃伦菲斯特动力学,它捕获了这种复杂性,适合以接近零的计算成本包含在现有的MD代码中。我们表明,我们的模型在级联的时间依赖性紧密绑定模拟中再现了非保守电子力的原子级细节。

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