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Visualization of MD and MC Simulations for Atomistic Modeling Joan Adler 1 , Adham Hashibon 1 , Nir Schreiber 1 ,

Summary: Visualization of MD and MC Simulations for Atomistic Modeling
Joan Adler 1 , Adham Hashibon 1 , Nir Schreiber 1 ,
Anastasia Sorkin 1 , Slava Sorkin 1 and Geri Wagner 1
1 Technion - Israel Institute of Technology, Haifa 32000, Israel
We discuss the r^ole of visualization in atomistic modeling, presenting arguments in favour and noting that
visualization facilitates discussion with experimental collaborators and presentation. The MC and MD calculations
made in the Computational Physics Group at the Technion include modeling of diamond/graphite systems and
aluminium/alumina interfaces, as well as studying defects in copper and vanadium. Some examples of new physics
results obtained thru visualizations of simulation samples are given. Our new AViz package is introduced and
examples of AViz' applications such as modeling the creation of interstitial defects in diamond, and the behaviour
of a 50,000 atom drop of aluminium on an alumina surface are presented. Some tricks for enhancing 3D perception,
such as highlighting atoms with changed coordination numbers and bonds as well as their implementation in AViz
will be described. Visualization of spin systems is also possible with AViz, as is the preparation of animations and
Key words: atomistic simulations, visualization, molecular dynamics, Monte Carlo
PACS: 61.43.Bn
1. Motivation for visualization in atomistic
Visualization is essential for both development


Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology


Collections: Physics