New interatomic potentials for studying the behavior of noble gas atoms in tungsten.
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| Title: | New interatomic potentials for studying the behavior of noble gas atoms in tungsten. |
|---|---|
| Authors: | Zhou, Fen1, Fang, Jingzhong1, Deng, Huiqiu1 hqdeng@hnu.edu.cn, Liu, Jianglong1, Xiao, Shifang1, Shu, Xiaolin2, Gao, Fei3, Hu, Wangyu1 |
| Source: | Journal of Nuclear Materials. Dec2015 Part 1, Vol. 467, p398-405. 8p. |
| Subjects: | Interatomic angles, Noble gases, Tungsten, Tetrahedral molecules, Simulation methods & models |
| Abstract: | To study the behavior of noble gas atoms (He, Ne and Ar) in bulk tungsten, new DFT-based potentials for W–He, W–Ne and W–Ar interactions were developed by fitting the results obtained from density functional theory calculations. The new potentials adopt the embedded atom method (EAM) formalism, and the “s-band model” is used to describe the many-body interactions between each of the noble gas atoms and its neighboring W atoms. These potentials reproduce the formation energies of point defects and the migration barriers of single noble gas atoms. The simulations using these potentials successfully predict that the tetrahedral interstitial site is more stable than the octahedral interstitial site for X (= He, Ne or Ar) interstitials. Based on these new potentials, the binding interactions of a single X atom with the X n and X n –Vacancy clusters and the diffusion properties of X n clusters in bulk W were studied using molecular dynamics (MD) simulations. The present results indicate that the binding energies obtained using the new potentials are good in agreement with the results of DFT calculations. The migration energies of the clusters increase with both the increase in the atomic radius of noble gases and the increase in the size of the clusters. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Nuclear Materials 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: 111564710 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: New interatomic potentials for studying the behavior of noble gas atoms in tungsten. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Zhou%2C+Fen%22">Zhou, Fen</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Fang%2C+Jingzhong%22">Fang, Jingzhong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Deng%2C+Huiqiu%22">Deng, Huiqiu</searchLink><relatesTo>1</relatesTo><i> hqdeng@hnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Liu%2C+Jianglong%22">Liu, Jianglong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Xiao%2C+Shifang%22">Xiao, Shifang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Shu%2C+Xiaolin%22">Shu, Xiaolin</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Gao%2C+Fei%22">Gao, Fei</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Hu%2C+Wangyu%22">Hu, Wangyu</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Nuclear+Materials%22">Journal of Nuclear Materials</searchLink>. Dec2015 Part 1, Vol. 467, p398-405. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Interatomic+angles%22">Interatomic angles</searchLink><br /><searchLink fieldCode="DE" term="%22Noble+gases%22">Noble gases</searchLink><br /><searchLink fieldCode="DE" term="%22Tungsten%22">Tungsten</searchLink><br /><searchLink fieldCode="DE" term="%22Tetrahedral+molecules%22">Tetrahedral molecules</searchLink><br /><searchLink fieldCode="DE" term="%22Simulation+methods+%26+models%22">Simulation methods & models</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: To study the behavior of noble gas atoms (He, Ne and Ar) in bulk tungsten, new DFT-based potentials for W–He, W–Ne and W–Ar interactions were developed by fitting the results obtained from density functional theory calculations. The new potentials adopt the embedded atom method (EAM) formalism, and the “s-band model” is used to describe the many-body interactions between each of the noble gas atoms and its neighboring W atoms. These potentials reproduce the formation energies of point defects and the migration barriers of single noble gas atoms. The simulations using these potentials successfully predict that the tetrahedral interstitial site is more stable than the octahedral interstitial site for X (= He, Ne or Ar) interstitials. Based on these new potentials, the binding interactions of a single X atom with the X n and X n –Vacancy clusters and the diffusion properties of X n clusters in bulk W were studied using molecular dynamics (MD) simulations. The present results indicate that the binding energies obtained using the new potentials are good in agreement with the results of DFT calculations. The migration energies of the clusters increase with both the increase in the atomic radius of noble gases and the increase in the size of the clusters. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Nuclear Materials 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.jnucmat.2015.05.004 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 398 Subjects: – SubjectFull: Interatomic angles Type: general – SubjectFull: Noble gases Type: general – SubjectFull: Tungsten Type: general – SubjectFull: Tetrahedral molecules Type: general – SubjectFull: Simulation methods & models Type: general Titles: – TitleFull: New interatomic potentials for studying the behavior of noble gas atoms in tungsten. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Zhou, Fen – PersonEntity: Name: NameFull: Fang, Jingzhong – PersonEntity: Name: NameFull: Deng, Huiqiu – PersonEntity: Name: NameFull: Liu, Jianglong – PersonEntity: Name: NameFull: Xiao, Shifang – PersonEntity: Name: NameFull: Shu, Xiaolin – PersonEntity: Name: NameFull: Gao, Fei – PersonEntity: Name: NameFull: Hu, Wangyu IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 12 Text: Dec2015 Part 1 Type: published Y: 2015 Identifiers: – Type: issn-print Value: 00223115 Numbering: – Type: volume Value: 467 Titles: – TitleFull: Journal of Nuclear Materials Type: main |
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