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

Giles Kimminau; Bob Nagler; Andrew Higginbotham; William Murphy; Justin Wark; Nigel Park; James Hawreliak; Dan Kalantar; Hector Lorenzana; Bruce Remington

doi:10.1063/1.2832948

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

Giles Kimminau^*, Bob Nagler, Andrew Higginbotham, William Murphy, Justin Wark, Nigel Park, James Hawreliak, Dan Kalantar, Hector Lorenzana, Bruce Remington

^*Corresponding author for this work

Physics

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

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.

Original language	English
Title of host publication	AIP Conference Proceedings
Pages	1251-1254
Number of pages	4
Volume	955
DOIs	https://doi.org/10.1063/1.2832948
Publication status	Published - 1 Dec 2007
Event	15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007 - Waikoloa, HI, United Kingdom Duration: 24 Jun 2007 → 29 Jun 2007

Conference

Conference	15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007
Country/Territory	United Kingdom
City	Waikoloa, HI
Period	24/06/07 → 29/06/07

Keywords

Diffraction
Fast fourier transform
FFT
MD

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10.1063/1.2832948

Cite this

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title = "Simulating picosecond X-ray diffraction from crystals using FFT methods on MD output",

abstract = "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.",

keywords = "Diffraction, Fast fourier transform, FFT, MD",

author = "Giles Kimminau and Bob Nagler and Andrew Higginbotham and William Murphy and Justin Wark and Nigel Park and James Hawreliak and Dan Kalantar and Hector Lorenzana and Bruce Remington",

year = "2007",

month = dec,

day = "1",

doi = "10.1063/1.2832948",

language = "English",

isbn = "9780735404694",

volume = "955",

pages = "1251--1254",

booktitle = "AIP Conference Proceedings",

note = "15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007 ; Conference date: 24-06-2007 Through 29-06-2007",

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Kimminau, G, Nagler, B, Higginbotham, A, Murphy, W, Wark, J, Park, N, Hawreliak, J, Kalantar, D, Lorenzana, H & Remington, B 2007, Simulating picosecond X-ray diffraction from crystals using FFT methods on MD output. in AIP Conference Proceedings. vol. 955, pp. 1251-1254, 15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007, Waikoloa, HI, United Kingdom, 24/06/07. https://doi.org/10.1063/1.2832948

TY - GEN

T1 - Simulating picosecond X-ray diffraction from crystals using FFT methods on MD output

AU - Kimminau, Giles

AU - Nagler, Bob

AU - Higginbotham, Andrew

AU - Murphy, William

AU - Wark, Justin

AU - Park, Nigel

AU - Hawreliak, James

AU - Kalantar, Dan

AU - Lorenzana, Hector

AU - Remington, Bruce

PY - 2007/12/1

Y1 - 2007/12/1

N2 - 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.

AB - 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.

KW - Diffraction

KW - Fast fourier transform

KW - FFT

KW - MD

UR - http://www.scopus.com/inward/record.url?scp=71849106566&partnerID=8YFLogxK

U2 - 10.1063/1.2832948

DO - 10.1063/1.2832948

M3 - Conference contribution

AN - SCOPUS:71849106566

SN - 9780735404694

VL - 955

SP - 1251

EP - 1254

BT - AIP Conference Proceedings

T2 - 15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007

Y2 - 24 June 2007 through 29 June 2007

ER -

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

Abstract

Conference

Keywords

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