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Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations

Atomistic simulations have now become commonplace in the study of the deformation and failure of materials. Increase in computing power in recent years has made large-scale simulations with billions, or even trillions, of atoms a possibility. Most simulations to-date, however, are still performed wi...

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Autores principales: Prakash, A., Hummel, M., Schmauder, S., Bitzek, E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4804393/
https://www.ncbi.nlm.nih.gov/pubmed/27054098
http://dx.doi.org/10.1016/j.mex.2016.03.002
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author Prakash, A.
Hummel, M.
Schmauder, S.
Bitzek, E.
author_facet Prakash, A.
Hummel, M.
Schmauder, S.
Bitzek, E.
author_sort Prakash, A.
collection PubMed
description Atomistic simulations have now become commonplace in the study of the deformation and failure of materials. Increase in computing power in recent years has made large-scale simulations with billions, or even trillions, of atoms a possibility. Most simulations to-date, however, are still performed with quasi-2D geometries or rather simplistic 3D setups. Although controlled studies on such well-defined structures are often required to obtain quantitative information from atomistic simulations, for qualitative studies focusing on e.g. the identification of mechanisms, researchers would greatly benefit from a methodology that helps realize more realistic configurations. The ideal scenario would be a one-on-one reconstruction of experimentally observed structures. To this end, we propose a new method and software tool called nanosculpt • The method allows for easy sample generation for atomistic simulations from any arbitrarily shaped 3D enclosed volume. • The tool can be used to build atomistic samples from artificial geometries, including CAD geometries and structures obtained from simulation methods other than atomistic simulations. • The tool enables the generation of experimentally informed atomistic samples, by e.g. digitization of micrographs or usage of tomography data.
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spelling pubmed-48043932016-04-06 Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations Prakash, A. Hummel, M. Schmauder, S. Bitzek, E. MethodsX Materials Science Atomistic simulations have now become commonplace in the study of the deformation and failure of materials. Increase in computing power in recent years has made large-scale simulations with billions, or even trillions, of atoms a possibility. Most simulations to-date, however, are still performed with quasi-2D geometries or rather simplistic 3D setups. Although controlled studies on such well-defined structures are often required to obtain quantitative information from atomistic simulations, for qualitative studies focusing on e.g. the identification of mechanisms, researchers would greatly benefit from a methodology that helps realize more realistic configurations. The ideal scenario would be a one-on-one reconstruction of experimentally observed structures. To this end, we propose a new method and software tool called nanosculpt • The method allows for easy sample generation for atomistic simulations from any arbitrarily shaped 3D enclosed volume. • The tool can be used to build atomistic samples from artificial geometries, including CAD geometries and structures obtained from simulation methods other than atomistic simulations. • The tool enables the generation of experimentally informed atomistic samples, by e.g. digitization of micrographs or usage of tomography data. Elsevier 2016-03-10 /pmc/articles/PMC4804393/ /pubmed/27054098 http://dx.doi.org/10.1016/j.mex.2016.03.002 Text en © 2016 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Materials Science
Prakash, A.
Hummel, M.
Schmauder, S.
Bitzek, E.
Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations
title Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations
title_full Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations
title_fullStr Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations
title_full_unstemmed Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations
title_short Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations
title_sort nanosculpt: a methodology for generating complex realistic configurations for atomistic simulations
topic Materials Science
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4804393/
https://www.ncbi.nlm.nih.gov/pubmed/27054098
http://dx.doi.org/10.1016/j.mex.2016.03.002
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