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

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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 distri...

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Bibliographic Details
Main Authors: Kimminau, G, Nagler, B, Higginbotham, A, Murphy, W, Park, N, Hawreliak, J, Kadau, K, Germann, T, Bringa, E, Kalantar, D, Lorenzana, H, Remington, B, Wark, J
Format: Journal article
Language:English
Published: 2008
Description
Summary: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. © 2008 IOP Publishing Ltd.

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