Visualization techniques for molecular dynamics

Author

Kallman, Jeffrey S. ; Groot, Anthony J De ; Hoover, Carol G. ; Hoover, William G. ; Lee, Susanne M. ; Wooten, Frederick

Author_Institution

Lawrence Livermore Nat. Lab., CA, USA

Volume

15

Issue

6

fYear

1995

fDate

11/1/1995 12:00:00 AM

Firstpage

72

Lastpage

77

Abstract

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

Keywords

X-ray crystallography; X-ray diffraction; bar codes; crystal structure; data visualisation; digital simulation; elemental semiconductors; molecular dynamics method; parallel programming; physics computing; silicon; solid-state phase transformations; Si; X-ray diffractometry; atom positions calculation; atomic images; bar-code plotting; crystal structure; diagnostic imaging techniques; diffraction techniques simulation; electron diffractometry; massively parallel computers; molecular dynamics; pair-correlation function; ring statistics; severely stressed single-crystal Si; simulated diffraction patterns; structural phase transformations; subvolume visualization; visualization techniques; Computational modeling; Computer displays; Computer simulation; Concurrent computing; Crystalline materials; Electrons; Silicon; Visualization; X-ray diffraction; X-ray imaging;

fLanguage

English

Journal_Title

Computer Graphics and Applications, IEEE

Publisher

ieee

ISSN

0272-1716

Type

jour

DOI

10.1109/38.469512

Filename

469512