Ab initio study of the optical properties of shocked LiF
Ab initio study of the optical properties of shocked LiF
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DOI：
10.1103/physrevb.72.155122
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发表时间：
2005-10
影响因子：
3.7
通讯作者：
J. Clérouin;Y. Laudernet;V. Recoules;S. Mazevet
中科院分区：
文献类型：
--
作者：
J. Clérouin;Y. Laudernet;V. Recoules;S. Mazevet
利用量子分子动力学（QMD）方法，在沿着主Hugoniot线的较宽压力和温度范围内，研究了冲击LiF的状态方程和光学性质。这些模拟弥合了高达2 Mbar的冲击实验与最近超过6 Mbar的激光冲击实验之间的差距。我们发现，LiF的熔化对应于吸收的增加，随后是反射率的增加。在高压下计算的反射率与实验测量结果非常一致，但在比实验测量的温度和压力低得多的温度和压力下与Hugoniot条件一致。最后，我们提供了一个简单的拟合的QMD折射率的变化压力高于1.5毫巴。
The equation of state and optical properties of shocked LiF are investigated using quantum molecular dynamics (QMD) in a wide range of pressures and temperatures along the principal Hugoniot. These simulations are bridging the gap between shock experiments up to 2 Mbars and recent laser shock experiments beyond 6 Mbars. We find that the melting of LiF corresponds to an increase in absorption which is later followed by an increase in reflectivity. The reflectivities computed at high pressures are in close agreement with the experimental measurements but with Hugoniot conditions at much lower temperatures and pressures than measured experimentally. Finally, we provide a simple fit to the variation of the QMD index of refraction for pressures above 1.5 Mbars.