Simulating picosecond X-ray diffraction from crystals using FFT methods on MD output

Simulating picosecond X-ray diffraction from crystals using FFT methods on MD output

Multi-million atom non-equilibrium molecular dynamics (MD) simulations give significant insight into the transient processes that occur under shock compression. Picosecond X-ray diffraction enables the probing of materials on a timescale fast enough to test such effects. In order to simulate diffrac...

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Detalles Bibliográficos
Main Authors: Kimminau, G, Nagler, B, Higginbotham, A, Murphy, W, Wark, J, Park, N, Hawreliak, J, Kalantar, D, Lorenzana, H, Remington, B
Formato: Conference item
Publicado: 2007
Descripción
Summary:Multi-million atom non-equilibrium molecular dynamics (MD) simulations give significant insight into the transient processes that occur under shock compression. Picosecond X-ray diffraction enables the probing of materials on a timescale fast enough to test such effects. In order to simulate diffraction patterns, Fourier methods are required to gain a picture of reciprocal lattice space. We present here results of fast Fourier transforms of atomic coordinates of shocked crystals simulated by MD, and comment on the computing power required as a function of problem size. The relationship between reciprocal space and particular experimental geometries is discussed. © 2007 American Institute of Physics.

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