Visualization of MD and MC simulations for atomistic modeling

被引：20

作者：

Adler, J ^{[1
]}

Hashibon, A ^{[1
]}

Schreiber, N ^{[1
]}

Sorkin, A ^{[1
]}

Sorkin, S ^{[1
]}

Wagner, G ^{[1
]}

机构：

[1] Technion Israel Inst Technol, IL-32000 Haifa, Israel

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2002年 / 147卷 / 1-2期

基金：

以色列科学基金会;

关键词：

atomistic simulations; visualization; molecular dynamics; Monte Carlo;

D O I：

10.1016/S0010-4655(02)00370-3

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We discuss the role of visualization in atomistic modeling, presenting arguments in favor 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 movies. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：665 / 669

页数：5

共 16 条

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