Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation

Grain boundary (GB) can serve as an efficient sink for radiation-induced defects, and therefore nanocrystalline materials containing a large fraction of grain boundaries have been shown to have improved radiation resistance compared with their polycrystalline counterparts. However, the mechanical pr...

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Main Authors:	Liang Zhang, Cheng Lu, Linqing Pei, Xing Zhao, Jie Zhang, Kiet Tieu
Format:	Article
Language:	English
Published:	Hindawi Limited 2017-01-01
Series:	Journal of Nanomaterials
Online Access:	http://dx.doi.org/10.1155/2017/8296458

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record_format	Article
spelling	doaj-52b50383ad7241a78dd8628c5900dca42020-11-24T22:38:48ZengHindawi LimitedJournal of Nanomaterials1687-41101687-41292017-01-01201710.1155/2017/82964588296458Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics SimulationLiang Zhang0Cheng Lu1Linqing Pei2Xing Zhao3Jie Zhang4Kiet Tieu5School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522, AustraliaSchool of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522, AustraliaSchool of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522, AustraliaState Key Laboratory of High Performance Complex Manufacturing, Central South University, Changsha 410083, ChinaSchool of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522, AustraliaSchool of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522, AustraliaGrain boundary (GB) can serve as an efficient sink for radiation-induced defects, and therefore nanocrystalline materials containing a large fraction of grain boundaries have been shown to have improved radiation resistance compared with their polycrystalline counterparts. However, the mechanical properties of grain boundaries containing radiation-induced defects such as interstitials and vacancies are not well understood. In this study, we carried out molecular dynamics simulations with embedded-atom method (EAM) potential to investigate the interaction of Σ5(210)/[001] symmetric tilt GB in Cu with various amounts of self-interstitial atoms. The mechanical properties of the grain boundary were evaluated using a bicrystal model by applying shear deformation and uniaxial tension. Simulation results showed that GB migration and GB sliding were observed under shear deformation depending on the number of interstitial atoms that segregated on the boundary plane. Under uniaxial tension, the grain boundary became a weak place after absorbing self-interstitial atoms where dislocations and cracks were prone to nucleate.http://dx.doi.org/10.1155/2017/8296458
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Liang Zhang Cheng Lu Linqing Pei Xing Zhao Jie Zhang Kiet Tieu
spellingShingle	Liang Zhang Cheng Lu Linqing Pei Xing Zhao Jie Zhang Kiet Tieu Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation Journal of Nanomaterials
author_facet	Liang Zhang Cheng Lu Linqing Pei Xing Zhao Jie Zhang Kiet Tieu
author_sort	Liang Zhang
title	Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation
title_short	Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation
title_full	Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation
title_fullStr	Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation
title_full_unstemmed	Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation
title_sort	evaluation of mechanical properties of σ5(210)/[001] tilt grain boundary with self-interstitial atoms by molecular dynamics simulation
publisher	Hindawi Limited
series	Journal of Nanomaterials
issn	1687-4110 1687-4129
publishDate	2017-01-01
description	Grain boundary (GB) can serve as an efficient sink for radiation-induced defects, and therefore nanocrystalline materials containing a large fraction of grain boundaries have been shown to have improved radiation resistance compared with their polycrystalline counterparts. However, the mechanical properties of grain boundaries containing radiation-induced defects such as interstitials and vacancies are not well understood. In this study, we carried out molecular dynamics simulations with embedded-atom method (EAM) potential to investigate the interaction of Σ5(210)/[001] symmetric tilt GB in Cu with various amounts of self-interstitial atoms. The mechanical properties of the grain boundary were evaluated using a bicrystal model by applying shear deformation and uniaxial tension. Simulation results showed that GB migration and GB sliding were observed under shear deformation depending on the number of interstitial atoms that segregated on the boundary plane. Under uniaxial tension, the grain boundary became a weak place after absorbing self-interstitial atoms where dislocations and cracks were prone to nucleate.
url	http://dx.doi.org/10.1155/2017/8296458
work_keys_str_mv	AT liangzhang evaluationofmechanicalpropertiesofs5210001tiltgrainboundarywithselfinterstitialatomsbymoleculardynamicssimulation AT chenglu evaluationofmechanicalpropertiesofs5210001tiltgrainboundarywithselfinterstitialatomsbymoleculardynamicssimulation AT linqingpei evaluationofmechanicalpropertiesofs5210001tiltgrainboundarywithselfinterstitialatomsbymoleculardynamicssimulation AT xingzhao evaluationofmechanicalpropertiesofs5210001tiltgrainboundarywithselfinterstitialatomsbymoleculardynamicssimulation AT jiezhang evaluationofmechanicalpropertiesofs5210001tiltgrainboundarywithselfinterstitialatomsbymoleculardynamicssimulation AT kiettieu evaluationofmechanicalpropertiesofs5210001tiltgrainboundarywithselfinterstitialatomsbymoleculardynamicssimulation
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Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation

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