Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing

This study employs molecular dynamics simulations to analyze the crystal structure, lattice rotation, dislocations, twinning, shear strain, and volumetric strain in three copper workpieces during the equal channel angular pressing (ECAP) process. The workpieces, oriented as [100], [110], and [111],...

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Main Authors: Ping Yang, Huaming Zhang, Tianxin Luan, Ye Jin
Format: Article
Language:English
Published: AIP Publishing LLC 2025-01-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/5.0218101
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author Ping Yang
Huaming Zhang
Tianxin Luan
Ye Jin
author_facet Ping Yang
Huaming Zhang
Tianxin Luan
Ye Jin
author_sort Ping Yang
collection DOAJ
description This study employs molecular dynamics simulations to analyze the crystal structure, lattice rotation, dislocations, twinning, shear strain, and volumetric strain in three copper workpieces during the equal channel angular pressing (ECAP) process. The workpieces, oriented as [100], [110], and [111], are aligned parallel to the Y-axis in the simulation, corresponding to the extrusion direction. The deformation of the three workpieces is primarily achieved through the interaction between twinning and dislocation slip. The [100] oriented workpiece activated multiple slip systems with high shear factors, leading to intense shear deformation. This caused different regions to experience varying strains, resulting in the most dispersed lattice rotation distribution. The intense deformation also generated the most deformation twins, and the interaction between deformation twins and dislocations was the strongest, further increasing the overall dislocation density, thereby causing the most severe grain fragmentation. The [111] oriented workpiece activated only one slip system, causing minimal shear deformation, fewer dislocation interactions, and uniform deformation. The deformation and grain fragmentation of the [110] oriented workpiece were intermediate between the other two orientations. This research provides theoretical insights for optimizing the ECAP process and enhancing copper performance.
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institution Kabale University
issn 2158-3226
language English
publishDate 2025-01-01
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series AIP Advances
spelling doaj-art-3825d58f85fb48ad95bef632cb8b53ca2025-02-03T16:40:42ZengAIP Publishing LLCAIP Advances2158-32262025-01-01151015110015110-810.1063/5.0218101Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressingPing YangHuaming ZhangTianxin LuanYe JinThis study employs molecular dynamics simulations to analyze the crystal structure, lattice rotation, dislocations, twinning, shear strain, and volumetric strain in three copper workpieces during the equal channel angular pressing (ECAP) process. The workpieces, oriented as [100], [110], and [111], are aligned parallel to the Y-axis in the simulation, corresponding to the extrusion direction. The deformation of the three workpieces is primarily achieved through the interaction between twinning and dislocation slip. The [100] oriented workpiece activated multiple slip systems with high shear factors, leading to intense shear deformation. This caused different regions to experience varying strains, resulting in the most dispersed lattice rotation distribution. The intense deformation also generated the most deformation twins, and the interaction between deformation twins and dislocations was the strongest, further increasing the overall dislocation density, thereby causing the most severe grain fragmentation. The [111] oriented workpiece activated only one slip system, causing minimal shear deformation, fewer dislocation interactions, and uniform deformation. The deformation and grain fragmentation of the [110] oriented workpiece were intermediate between the other two orientations. This research provides theoretical insights for optimizing the ECAP process and enhancing copper performance.http://dx.doi.org/10.1063/5.0218101
spellingShingle Ping Yang
Huaming Zhang
Tianxin Luan
Ye Jin
Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing
AIP Advances
title Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing
title_full Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing
title_fullStr Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing
title_full_unstemmed Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing
title_short Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing
title_sort molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing
url http://dx.doi.org/10.1063/5.0218101
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AT huamingzhang moleculardynamicsanalysisofmicrostructuraldeformationmechanismsinsinglecrystalcopperundergoingequalchannelangularpressing
AT tianxinluan moleculardynamicsanalysisofmicrostructuraldeformationmechanismsinsinglecrystalcopperundergoingequalchannelangularpressing
AT yejin moleculardynamicsanalysisofmicrostructuraldeformationmechanismsinsinglecrystalcopperundergoingequalchannelangularpressing