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Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs

R.J. Wang, Chengyuan Wang Orcid Logo, Yuntian Feng Orcid Logo, C. Tang

Computational Materials Science, Volume: 188, Start page: 110155

Swansea University Authors: Chengyuan Wang Orcid Logo, Yuntian Feng Orcid Logo

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Abstract

Surface modification via adsorbates is significant for property prediction in nanostructures where surface effect is dominant. This is especially vital for zinc oxide (ZnO) nanowires (NWs) which has no native passivation layer. As water is an ubiquitous environmental factor and its aggregation on Zn...

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Published in: Computational Materials Science
ISSN: 0927-0256
Published: Elsevier BV 2021
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URI: https://cronfa.swan.ac.uk/Record/cronfa55846
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first_indexed 2020-12-07T12:14:43Z
last_indexed 2021-05-05T03:21:30Z
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spelling 2021-05-04T12:46:50.2146230 v2 55846 2020-12-07 Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs fdea93ab99f51d0b3921d3601876c1e5 0000-0002-1001-2537 Chengyuan Wang Chengyuan Wang true false d66794f9c1357969a5badf654f960275 0000-0002-6396-8698 Yuntian Feng Yuntian Feng true false 2020-12-07 MECH Surface modification via adsorbates is significant for property prediction in nanostructures where surface effect is dominant. This is especially vital for zinc oxide (ZnO) nanowires (NWs) which has no native passivation layer. As water is an ubiquitous environmental factor and its aggregation on ZnO surface is favoured, molecular statics (MS) simulations are used to study the deformation of ZnO with surface water adsorption in the finite strain regime (up to 0.1). Three types of water covered surface structures are considered to examine their effects on the size-dependence of linear () and nonlinear () elastic moduli. The pathway of adsorption to impact NWs is identified by revealing the radial distribution of , and residual stress for the NWs. The physical origins of the water adsorption effects are further discussed in terms of the layer-wise equilibrium structure and potential energy variation. Journal Article Computational Materials Science 188 110155 Elsevier BV 0927-0256 Zinc oxide Nanowires, Non-linear elasticity, Water adsorption, Elastic modulus 15 2 2021 2021-02-15 10.1016/j.commatsci.2020.110155 COLLEGE NANME Mechanical Engineering COLLEGE CODE MECH Swansea University 2021-05-04T12:46:50.2146230 2020-12-07T12:13:31.8165618 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Civil Engineering R.J. Wang 1 Chengyuan Wang 0000-0002-1001-2537 2 Yuntian Feng 0000-0002-6396-8698 3 C. Tang 4 55846__18834__9827aabb90eb42e285d89bfde76d1db4.pdf Manuscript_with revisions.pdf 2020-12-07T12:38:12.9553318 Output 2376640 application/pdf Accepted Manuscript true 2021-11-26T00:00:00.0000000 ©2020 All rights reserved. All article content, except where otherwise noted, is licensed under a Creative Commons Attribution Non-Commercial No Derivatives License (CC-BY-NC-ND) true eng http://creativecommons.org/licenses/by-nc-nd/4.0/
title Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs
spellingShingle Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs
Chengyuan Wang
Yuntian Feng
title_short Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs
title_full Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs
title_fullStr Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs
title_full_unstemmed Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs
title_sort Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs
author_id_str_mv fdea93ab99f51d0b3921d3601876c1e5
d66794f9c1357969a5badf654f960275
author_id_fullname_str_mv fdea93ab99f51d0b3921d3601876c1e5_***_Chengyuan Wang
d66794f9c1357969a5badf654f960275_***_Yuntian Feng
author Chengyuan Wang
Yuntian Feng
author2 R.J. Wang
Chengyuan Wang
Yuntian Feng
C. Tang
format Journal article
container_title Computational Materials Science
container_volume 188
container_start_page 110155
publishDate 2021
institution Swansea University
issn 0927-0256
doi_str_mv 10.1016/j.commatsci.2020.110155
publisher Elsevier BV
college_str Faculty of Science and Engineering
hierarchytype
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 Aerospace, Civil, Electrical, General and Mechanical Engineering - Civil Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Civil Engineering
document_store_str 1
active_str 0
description Surface modification via adsorbates is significant for property prediction in nanostructures where surface effect is dominant. This is especially vital for zinc oxide (ZnO) nanowires (NWs) which has no native passivation layer. As water is an ubiquitous environmental factor and its aggregation on ZnO surface is favoured, molecular statics (MS) simulations are used to study the deformation of ZnO with surface water adsorption in the finite strain regime (up to 0.1). Three types of water covered surface structures are considered to examine their effects on the size-dependence of linear () and nonlinear () elastic moduli. The pathway of adsorption to impact NWs is identified by revealing the radial distribution of , and residual stress for the NWs. The physical origins of the water adsorption effects are further discussed in terms of the layer-wise equilibrium structure and potential energy variation.
published_date 2021-02-15T04:05:58Z
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score 10.928009