An embedded atom method interatomic potential for the zirconium-iron system.
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| Title: | An embedded atom method interatomic potential for the zirconium-iron system. |
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| Authors: | Saidi, P.1 peyman.saidi@queensu.ca, Dai, C.1, Power, T.2, Yao, Z.1, Daymond, M.R.1 |
| Source: | Computational Materials Science. Jun2017, Vol. 133, p6-13. 8p. |
| Subjects: | Interatomic angles, Molecular dynamics, Monte Carlo method, Zirconium alloys, Iron alloys, Ab initio quantum chemistry methods |
| Abstract: | We present a new interatomic potential suitable for molecular dynamics and Monte Carlo simulations of crystalline Zr-Fe alloys, specialized for the Zr rich side of the phase diagram. To provide input data for developing the potential, ab initio calculations were performed. We show that the potential accurately predicts the formation energy and the lattice parameter of both stable and metastable intermetallic compounds. In addition, predictions of the potential regarding the stability of self-interstitials are in agreement with first principle method calculations. Finally, the capability of the potential in dynamic simulations is examined by employing variance-constrained semi-grand-canonical ensemble to study the segregation of Fe atoms at a vacancy dislocation loop for Zr-2 at.%Fe. We observe phase stability in agreement with the Zr-Fe phase diagram, in addition to the experimentally observed segregation of dissolved Fe atoms in the dislocation loop. [ABSTRACT FROM AUTHOR] |
| Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 122328125 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: An embedded atom method interatomic potential for the zirconium-iron system. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Saidi%2C+P%2E%22">Saidi, P.</searchLink><relatesTo>1</relatesTo><i> peyman.saidi@queensu.ca</i><br /><searchLink fieldCode="AR" term="%22Dai%2C+C%2E%22">Dai, C.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Power%2C+T%2E%22">Power, T.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Yao%2C+Z%2E%22">Yao, Z.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Daymond%2C+M%2ER%2E%22">Daymond, M.R.</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Jun2017, Vol. 133, p6-13. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Interatomic+angles%22">Interatomic angles</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Monte+Carlo+method%22">Monte Carlo method</searchLink><br /><searchLink fieldCode="DE" term="%22Zirconium+alloys%22">Zirconium alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Iron+alloys%22">Iron alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Ab+initio+quantum+chemistry+methods%22">Ab initio quantum chemistry methods</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: We present a new interatomic potential suitable for molecular dynamics and Monte Carlo simulations of crystalline Zr-Fe alloys, specialized for the Zr rich side of the phase diagram. To provide input data for developing the potential, ab initio calculations were performed. We show that the potential accurately predicts the formation energy and the lattice parameter of both stable and metastable intermetallic compounds. In addition, predictions of the potential regarding the stability of self-interstitials are in agreement with first principle method calculations. Finally, the capability of the potential in dynamic simulations is examined by employing variance-constrained semi-grand-canonical ensemble to study the segregation of Fe atoms at a vacancy dislocation loop for Zr-2 at.%Fe. We observe phase stability in agreement with the Zr-Fe phase diagram, in addition to the experimentally observed segregation of dissolved Fe atoms in the dislocation loop. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.commatsci.2017.02.028 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 6 Subjects: – SubjectFull: Interatomic angles Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Monte Carlo method Type: general – SubjectFull: Zirconium alloys Type: general – SubjectFull: Iron alloys Type: general – SubjectFull: Ab initio quantum chemistry methods Type: general Titles: – TitleFull: An embedded atom method interatomic potential for the zirconium-iron system. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Saidi, P. – PersonEntity: Name: NameFull: Dai, C. – PersonEntity: Name: NameFull: Power, T. – PersonEntity: Name: NameFull: Yao, Z. – PersonEntity: Name: NameFull: Daymond, M.R. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2017 Type: published Y: 2017 Identifiers: – Type: issn-print Value: 09270256 Numbering: – Type: volume Value: 133 Titles: – TitleFull: Computational Materials Science Type: main |
| ResultId | 1 |
