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Visualization techniques for molecular dynamics

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6 Author(s)
Kallman, J.S. ; Lawrence Livermore Nat. Lab., CA, USA ; De Groot, A.J. ; Hoover, C.G. ; Hoover, William G.
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Electron and X-ray diffractometry visualize atoms in severely stressed single-crystal silicon and help analyze the resulting phase transformations. Massively parallel computers simulate both diffraction techniques. We study these phase transitions with a number of simulation techniques. We calculate the position of the atoms in the material during the process and display atomic images of the crystal structure as a function of time. Simulated diffraction patterns enable us to follow structural transformations more easily. In addition, we have developed several diagnostic imaging techniques that aid the analysis of phase transformations: the pair-correlation function, bar-code plotting, ring statistics and subvolume visualization

Published in:

Computer Graphics and Applications, IEEE  (Volume:15 ,  Issue: 6 )

Date of Publication:

Nov 1995

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