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Simulating picosecond x-ray diffraction from shocked crystals using post-processing molecular dynamics calculations

Abstract:

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 simulate...

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Publication status:
Published

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Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Role:
Author
Journal:
JOURNAL OF PHYSICS-CONDENSED MATTER More from this journal
Volume:
20
Issue:
50
Pages:
505203-505203
Publication date:
2008-12-17
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
Language:
English
Pubs id:
pubs:151676
UUID:
uuid:079fff2e-f533-4681-a870-99fc47ca0e49
Local pid:
pubs:151676
Source identifiers:
151676
Deposit date:
2013-11-17

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