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Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach

T. Mukhopadhyay, A. Mahata, S. Dey, S. Adhikari, Sondipon Adhikari

Journal of Materials Science & Technology, Volume: 32, Issue: 12, Pages: 1345 - 1351

Swansea University Author: Sondipon Adhikari

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DOI (Published version): 10.1016/j.jmst.2016.07.019

Abstract

We investigate the dependency of strain rate, temperature and size on yield strength of hexagonal close packed (HCP) nanowires based on large-scale molecular dynamics (MD) simulation. A variance-based analysis has been proposed to quantify relative sensitivity of the three controlling factors on the...

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Published in: Journal of Materials Science & Technology
ISSN: 1005-0302
Published: 2016
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URI: https://cronfa.swan.ac.uk/Record/cronfa31150
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spelling 2017-03-01T12:01:44.3123546 v2 31150 2016-11-18 Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach 4ea84d67c4e414f5ccbd7593a40f04d3 Sondipon Adhikari Sondipon Adhikari true false 2016-11-18 FGSEN We investigate the dependency of strain rate, temperature and size on yield strength of hexagonal close packed (HCP) nanowires based on large-scale molecular dynamics (MD) simulation. A variance-based analysis has been proposed to quantify relative sensitivity of the three controlling factors on the yield strength of the material. One of the major drawbacks of conventional MD simulation based studies is that the simulations are computationally very intensive and economically expensive. Large scale molecular dynamics simulation needs supercomputing access and the larger the number of atoms, the longer it takes time and computational resources. For this reason it becomes practically impossible to perform a robust and comprehensive analysis that requires multiple simulations such as sensitivity analysis, uncertainty quantification and optimization. We propose a novel surrogate based molecular dynamics (SBMD) simulation approach that enables us to carry out thousands of virtual simulations for different combinations of the controlling factors in a computationally efficient way by performing only few MD simulations. Following the SBMD simulation approach an efficient optimum design scheme has been developed to predict optimized size of the nanowire to maximize the yield strength. Subsequently the effect of inevitable uncertainty associated with the controlling factors has been quantified using Monte Carlo simulation. Though we have confined our analyses in this article for Magnesium nanowires only, the proposed approach can be extended to other materials for computationally intensive nano-scale investigation involving multiple factors of influence. Journal Article Journal of Materials Science & Technology 32 12 1345 1351 1005-0302 31 12 2016 2016-12-31 10.1016/j.jmst.2016.07.019 COLLEGE NANME Science and Engineering - Faculty COLLEGE CODE FGSEN Swansea University 2017-03-01T12:01:44.3123546 2016-11-18T09:38:11.9938711 Faculty of Science and Engineering School of Engineering and Applied Sciences - Uncategorised T. Mukhopadhyay 1 A. Mahata 2 S. Dey 3 S. Adhikari 4 Sondipon Adhikari 5 0031150-18112016093922.pdf mukhopadhyay2016.pdf 2016-11-18T09:39:22.5870000 Output 1199602 application/pdf Accepted Manuscript true 2017-11-17T00:00:00.0000000 false
title Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach
spellingShingle Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach
Sondipon Adhikari
title_short Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach
title_full Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach
title_fullStr Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach
title_full_unstemmed Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach
title_sort Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach
author_id_str_mv 4ea84d67c4e414f5ccbd7593a40f04d3
author_id_fullname_str_mv 4ea84d67c4e414f5ccbd7593a40f04d3_***_Sondipon Adhikari
author Sondipon Adhikari
author2 T. Mukhopadhyay
A. Mahata
S. Dey
S. Adhikari
Sondipon Adhikari
format Journal article
container_title Journal of Materials Science & Technology
container_volume 32
container_issue 12
container_start_page 1345
publishDate 2016
institution Swansea University
issn 1005-0302
doi_str_mv 10.1016/j.jmst.2016.07.019
college_str Faculty of Science and Engineering
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hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Engineering and Applied Sciences - Uncategorised{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Uncategorised
document_store_str 1
active_str 0
description We investigate the dependency of strain rate, temperature and size on yield strength of hexagonal close packed (HCP) nanowires based on large-scale molecular dynamics (MD) simulation. A variance-based analysis has been proposed to quantify relative sensitivity of the three controlling factors on the yield strength of the material. One of the major drawbacks of conventional MD simulation based studies is that the simulations are computationally very intensive and economically expensive. Large scale molecular dynamics simulation needs supercomputing access and the larger the number of atoms, the longer it takes time and computational resources. For this reason it becomes practically impossible to perform a robust and comprehensive analysis that requires multiple simulations such as sensitivity analysis, uncertainty quantification and optimization. We propose a novel surrogate based molecular dynamics (SBMD) simulation approach that enables us to carry out thousands of virtual simulations for different combinations of the controlling factors in a computationally efficient way by performing only few MD simulations. Following the SBMD simulation approach an efficient optimum design scheme has been developed to predict optimized size of the nanowire to maximize the yield strength. Subsequently the effect of inevitable uncertainty associated with the controlling factors has been quantified using Monte Carlo simulation. Though we have confined our analyses in this article for Magnesium nanowires only, the proposed approach can be extended to other materials for computationally intensive nano-scale investigation involving multiple factors of influence.
published_date 2016-12-31T03:38:01Z
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score 11.012678

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