Modelling of the evolution of crack of nanoscale in iron

Wei, D; Jiang, Z; Han, J

Modelling of the evolution of crack of nanoscale in iron

Wei, D

Jiang, Z

Han, J

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Publication Type:: Journal Article
Citation:: Computational Materials Science, 2013, 69 pp. 270 - 277
Issue Date:: 2013-01-21

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Field	Value	Language
dc.contributor.author	Wei, D https://orcid.org/0000-0002-4247-8905	en_US
dc.contributor.author	Jiang, Z https://orcid.org/0000-0001-8676-7461	en_US
dc.contributor.author	Han, J	en_US
dc.date.issued	2013-01-21	en_US
dc.identifier.citation	Computational Materials Science, 2013, 69 pp. 270 - 277	en_US
dc.identifier.issn	0927-0256	en_US
dc.identifier.uri	http://hdl.handle.net/10453/27907
dc.description.abstract	Metal owns the ability of self-healing to some extent, and the ability of the internal crack healing is most desirable for improving the reliability of metal. A molecular dynamics simulation has been further developed to investigate the evolution of a nanoscale crack in body centred cubic Fe crystal under the conditions of heating or compressive pressure. When system temperature drops, the evolution of the crack that was at elevated temperature has been studied for the first time. N-body potential according to the embedded atom method has been adopted. The original nanoscale crack is expressed by removing some atoms in the centre of the cell, and the minimum vertical distance between the atoms on the top and bottom crack surfaces has been defined as Dm for assessing the process of crack evolution. The results show that a crack healing process can be accelerated significantly with an increase of temperature. When the system temperature decreases, Dm of the crack that was in healing process does not change significantly but fluctuates in a narrow range. This means that the crack healing is the result of Fe atoms diffusing into the crack area but not the thermal stress incurred in the simulation cell at elevated temperature. The pre-compressive pressure under the condition of both biaxial and uniaxial loadings can help promote the crack healing significantly and results in more uniform distribution of defects after healing. © 2012 Elsevier B.V. All rights reserved.	en_US
dc.relation.ispartof	Computational Materials Science	en_US
dc.relation.isbasedon	10.1016/j.commatsci.2012.11.043	en_US
dc.subject.classification	Materials	en_US
dc.title	Modelling of the evolution of crack of nanoscale in iron	en_US
dc.type	Journal Article
utslib.citation.volume	69	en_US
utslib.for	0912 Materials Engineering	en_US
utslib.for	0204 Condensed Matter Physics	en_US
utslib.for	0205 Optical Physics	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology/School of Mechanical and Mechatronic Engineering
utslib.copyright.status	closed_access
pubs.publication-status	Published	en_US
pubs.volume	69	en_US

Abstract:

Metal owns the ability of self-healing to some extent, and the ability of the internal crack healing is most desirable for improving the reliability of metal. A molecular dynamics simulation has been further developed to investigate the evolution of a nanoscale crack in body centred cubic Fe crystal under the conditions of heating or compressive pressure. When system temperature drops, the evolution of the crack that was at elevated temperature has been studied for the first time. N-body potential according to the embedded atom method has been adopted. The original nanoscale crack is expressed by removing some atoms in the centre of the cell, and the minimum vertical distance between the atoms on the top and bottom crack surfaces has been defined as Dm for assessing the process of crack evolution. The results show that a crack healing process can be accelerated significantly with an increase of temperature. When the system temperature decreases, Dm of the crack that was in healing process does not change significantly but fluctuates in a narrow range. This means that the crack healing is the result of Fe atoms diffusing into the crack area but not the thermal stress incurred in the simulation cell at elevated temperature. The pre-compressive pressure under the condition of both biaxial and uniaxial loadings can help promote the crack healing significantly and results in more uniform distribution of defects after healing. © 2012 Elsevier B.V. All rights reserved.

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http://hdl.handle.net/10453/27907