论文标题
使用Ab Intible模拟了解两倍温暖的铜的XANES光谱
Understanding XANES spectra of two-temperature warm dense copper using ab initio simulation
论文作者
论文摘要
使用从头算分子动力学模拟与线性反应理论结合使用，我们研究了两倍的密集铜等离子体的X射线吸收近边缘光谱（XANES）。随着温度的升高，XANES光谱表现出通过降低边缘后面的吸收而平衡的前边缘结构。通过对各种热力学条件进行系统模拟，我们建立了一种公式，以直接从pre-Edge的光谱积分中推断出电子温度TE，该频谱可用于在femtsecond加热实验中遇到的各种热力学条件，其中必须考虑热非平衡和膨胀状态。
Using ab initio molecular-dynamics simulations combined with linear-response theory, we studied the x-ray absorption near-edge spectra (XANES) of a two-temperature dense copper plasma. As the temperature increases, XANES spectra exhibit a pre-edge structure balanced by a reduction of the absorption just behind the edge. By performing systematic simulations for various thermodynamic conditions, we establish a formulation to deduce the electronic temperature Te directly from the spectral integral of the pre-edge that can be used for various thermodynamic conditions encountered in a femtosecond heating experiment where thermal non equilibrium and expanded states have to be considered.
