Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations
Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations
复制标题
DOI：
10.1088/0953-8984/20/50/505203
复制
发表时间：
2008-12-17
影响因子：
2.7
通讯作者：
Wark, Justin S.
中科院分区：
文献类型：
--
作者：
Kimminau, Giles;Nagler, Bob;Wark, Justin S.
介绍了根据非平衡分子动力学（NEMD）模拟结果计算冲击晶体的X射线衍射图案。从NEMD模拟结合原子形状因子预测的原子坐标用于生成电子密度的离散分布。该分布的快速傅立叶变换（FFT）提供了倒易空间中的晶体的图像，其可以进一步处理以产生定量模拟数据，用于与采用来自激光照射的晶体靶的皮秒X射线衍射的实验直接比较。
Calculations of the patterns of x-ray diffraction from shocked crystals derived from the results of non-equilibrium molecular dynamics (NEMD) simulations are presented. The atomic coordinates predicted from the NEMD simulations combined with atomic form factors are used to generate a discrete distribution of electron density. A fast Fourier transform (FFT) of this distribution provides an image of the crystal in reciprocal space, which can be further processed to produce quantitative simulated data for direct comparison with experiments that employ picosecond x-ray diffraction from laser-irradiated crystalline targets.