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Visualization and Analysis Strategies for Atomistic Simulations

Stukowski, Alexander (2016):
Visualization and Analysis Strategies for Atomistic Simulations.
In: Multiscale Materials Modeling for Nanomechanics, Springer International Publishing, pp. 317-336, [Online-Edition: http://dx.doi.org/10.1007/978-3-319-33480-6_10],
[Book Section]

Abstract

An important aspect of many molecular dynamics studies is the meaningful visualization of computed atomic configurations and trajectories, often contributing a lot to the understanding of the investigated phenomena. This chapter introduces visualization programs and analysis tools that have been developed for working with the output of classical molecular dynamics and other atomistic simulation models. Basic analysis techniques relevant for nanomechanics problems are described, which help to reveal structural phases, defects, and local deformations in materials. Furthermore, this chapter gives an overview of the dislocation extraction algorithm, which is a computational method for the automated detection and identification of dislocation lines in atomistic crystal models.

Item Type: Book Section
Erschienen: 2016
Creators: Stukowski, Alexander
Title: Visualization and Analysis Strategies for Atomistic Simulations
Language: English
Abstract:

An important aspect of many molecular dynamics studies is the meaningful visualization of computed atomic configurations and trajectories, often contributing a lot to the understanding of the investigated phenomena. This chapter introduces visualization programs and analysis tools that have been developed for working with the output of classical molecular dynamics and other atomistic simulation models. Basic analysis techniques relevant for nanomechanics problems are described, which help to reveal structural phases, defects, and local deformations in materials. Furthermore, this chapter gives an overview of the dislocation extraction algorithm, which is a computational method for the automated detection and identification of dislocation lines in atomistic crystal models.

Title of Book: Multiscale Materials Modeling for Nanomechanics
Volume: 245
Publisher: Springer International Publishing
ISBN: 978-3-319-33478-3
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 29 Sep 2016 10:19
Official URL: http://dx.doi.org/10.1007/978-3-319-33480-6_10
Identification Number: doi:10.1007/978-3-319-33480-6_10
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