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Atomistic simulation of microvoid formation and its influence on crack nucleation in hexagonal titanium
He, Y; Zhou, G; Liu, YX; Wang, H; Xu, DS; Yang, R; Wang, H (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
2018-03-05
Source PublicationACTA PHYSICA SINICA
ISSN1000-3290
Volume67Issue:5Pages:-
AbstractDuring the plastic deformation of hexagonal metals, it is easy to generate the point defect clusters with complex shapes and configurations due to their anisotropic properties. The interactions among these clusters and between these clusters and moving dislocations significantly influence the physical and mechanical properties of hexagonal materials. However, none of these issues in particular concerning the evolutions of vacancy clusters, the formation of microvoids, and the crack nucleation and propagation, is comprehensively understood on an atomic scale. In the present work, we first employ the activation-relaxation technique, in combination with ab initio and interatomic potential calculations, to systematically investigate vacancy cluster configurations in titanium and the transformation between these clusters. The results indicate the stable and metastable configurations of vacancy clusters at various sizes and activation energies of their dissociation, combination and migration. It is found that the formation and migration energies decrease with the size of vacancy cluster increasing. Small vacancy clusters stabilize at configurations with special symmetry, while large clusters transform into microvoids or microcracks. High-throughput molecular dynamics simulations are subsequently employed to investigate the influences of these clusters on plastic deformation under tensile loading. The clusters are found to facilitate the crack nucleation by providing lower critical stress, which decreases with the size of the vacancy clusters increasing. Under tensile loading, cracks are first nucleated at small clusters and then grow up, while large clusters form microvoids and cracks directly grow up.; During the plastic deformation of hexagonal metals, it is easy to generate the point defect clusters with complex shapes and configurations due to their anisotropic properties. The interactions among these clusters and between these clusters and moving dislocations significantly influence the physical and mechanical properties of hexagonal materials. However, none of these issues in particular concerning the evolutions of vacancy clusters, the formation of microvoids, and the crack nucleation and propagation, is comprehensively understood on an atomic scale. In the present work, we first employ the activation-relaxation technique, in combination with ab initio and interatomic potential calculations, to systematically investigate vacancy cluster configurations in titanium and the transformation between these clusters. The results indicate the stable and metastable configurations of vacancy clusters at various sizes and activation energies of their dissociation, combination and migration. It is found that the formation and migration energies decrease with the size of vacancy cluster increasing. Small vacancy clusters stabilize at configurations with special symmetry, while large clusters transform into microvoids or microcracks. High-throughput molecular dynamics simulations are subsequently employed to investigate the influences of these clusters on plastic deformation under tensile loading. The clusters are found to facilitate the crack nucleation by providing lower critical stress, which decreases with the size of the vacancy clusters increasing. Under tensile loading, cracks are first nucleated at small clusters and then grow up, while large clusters form microvoids and cracks directly grow up.
description.department[he yan ; zhou gang ; wang hao ; xu dong-sheng ; yang rui] chinese acad sci, inst met res, shenyang 110016, liaoning, peoples r china ; [he yan] univ chinese acad sci, beijing 100864, peoples r china ; [he yan] shenyang normal univ, coll phys sci & technol, shenyang 110034, liaoning, peoples r china ; [zhou gang] dalian univ technol, sch mat sci & engn, dalian 116024, peoples r china ; [liu yan-xia] liaoning univ, sch phys, shenyang 110036, liaoning, peoples r china
KeywordStacking-fault Tetrahedra Dislocation Dipoles Dwell Fatigue Al Transformation Annihilation Aluminum Alloys Growth
Subject AreaPhysics, Multidisciplinary
Funding OrganizationState Key Development Program for Basic Research of China [2016YFB0701304]; National Natural Science Foundation of China [51671195, 11674233, 61603265]; Technology Foundation of Shenyang Normal University, China [L201521]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79437
Collection中国科学院金属研究所
Corresponding AuthorWang, H (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
Recommended Citation
GB/T 7714
He, Y,Zhou, G,Liu, YX,et al. Atomistic simulation of microvoid formation and its influence on crack nucleation in hexagonal titanium[J]. ACTA PHYSICA SINICA,2018,67(5):-.
APA He, Y.,Zhou, G.,Liu, YX.,Wang, H.,Xu, DS.,...&Wang, H .(2018).Atomistic simulation of microvoid formation and its influence on crack nucleation in hexagonal titanium.ACTA PHYSICA SINICA,67(5),-.
MLA He, Y,et al."Atomistic simulation of microvoid formation and its influence on crack nucleation in hexagonal titanium".ACTA PHYSICA SINICA 67.5(2018):-.
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