Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten.
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| Title: | Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten. |
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| Authors: | Yang, L.1 liyang@utk.edu, Bergstrom, Z.J.1, Wirth, B.D.1,2 bdwirth@utk.edu |
| Source: | Journal of Nuclear Materials. Dec2018, Vol. 512, p357-370. 14p. |
| Subjects: | Interatomic angles, Helium, Hydrogen bonding, Binding energy, Molecular structure |
| Abstract: | Abstract Hydrogen (H) trapping by helium-vacancy (He V) complexes in bulk and the near surface region of tungsten (W) have been investigated by molecular statics calculations that evaluate two different W H interatomic potentials, which use the same W He, He He and He H potentials. One of the W H potentials is a bond-order potential (BOP) developed by Juslin et al. , while the other is an embedding atom method (EAM) potential developed by Wang et al.. Both potentials overestimate the H binding energies to He clusters in bulk W, as compared to DFT calculations, but properly predict the functional form of the H binding energies to He clusters with increasing number of He and H. The BOP simulations reveal that H binding energies to He x V complexes generally increase with increasing number of He. However, the EAM results indicate that the H binding energy as a function of number of He depends on the number of H, and the H binding energies change slightly at high He content. Compared with available DFT data, both BOP and EAM underestimate the H binding energies to He x V 2 H m complexes. The BOP reproduces the He formation energy below a W surface, while the EAM potential better reproduces the H formation energy and the interactions between H and He V complexes. Based on these comparisons, we determine that the EAM potential is more accurate than BOP for large-scale molecular dynamics simulations of W He H interactions. The EAM potential predicts that the difference in the average binding energies of H to stable He V complexes near the W surface is less than 0.2 eV and the difference decreases with increasing He content. Thus, the EAM potential indicates that the effect of surfaces on H binding energies to large He V complexes below the W surfaces can be ignored. [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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| Items | – Name: Title Label: Title Group: Ti Data: Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Yang%2C+L%2E%22">Yang, L.</searchLink><relatesTo>1</relatesTo><i> liyang@utk.edu</i><br /><searchLink fieldCode="AR" term="%22Bergstrom%2C+Z%2EJ%2E%22">Bergstrom, Z.J.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Wirth%2C+B%2ED%2E%22">Wirth, B.D.</searchLink><relatesTo>1,2</relatesTo><i> bdwirth@utk.edu</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Nuclear+Materials%22">Journal of Nuclear Materials</searchLink>. Dec2018, Vol. 512, p357-370. 14p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Interatomic+angles%22">Interatomic angles</searchLink><br /><searchLink fieldCode="DE" term="%22Helium%22">Helium</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Binding+energy%22">Binding energy</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract Hydrogen (H) trapping by helium-vacancy (He V) complexes in bulk and the near surface region of tungsten (W) have been investigated by molecular statics calculations that evaluate two different W H interatomic potentials, which use the same W He, He He and He H potentials. One of the W H potentials is a bond-order potential (BOP) developed by Juslin et al. , while the other is an embedding atom method (EAM) potential developed by Wang et al.. Both potentials overestimate the H binding energies to He clusters in bulk W, as compared to DFT calculations, but properly predict the functional form of the H binding energies to He clusters with increasing number of He and H. The BOP simulations reveal that H binding energies to He x V complexes generally increase with increasing number of He. However, the EAM results indicate that the H binding energy as a function of number of He depends on the number of H, and the H binding energies change slightly at high He content. Compared with available DFT data, both BOP and EAM underestimate the H binding energies to He x V 2 H m complexes. The BOP reproduces the He formation energy below a W surface, while the EAM potential better reproduces the H formation energy and the interactions between H and He V complexes. Based on these comparisons, we determine that the EAM potential is more accurate than BOP for large-scale molecular dynamics simulations of W He H interactions. The EAM potential predicts that the difference in the average binding energies of H to stable He V complexes near the W surface is less than 0.2 eV and the difference decreases with increasing He content. Thus, the EAM potential indicates that the effect of surfaces on H binding energies to large He V complexes below the W surfaces can be ignored. [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.2018.10.032 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 14 StartPage: 357 Subjects: – SubjectFull: Interatomic angles Type: general – SubjectFull: Helium Type: general – SubjectFull: Hydrogen bonding Type: general – SubjectFull: Binding energy Type: general – SubjectFull: Molecular structure Type: general Titles: – TitleFull: Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Yang, L. – PersonEntity: Name: NameFull: Bergstrom, Z.J. – PersonEntity: Name: NameFull: Wirth, B.D. IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 12 Text: Dec2018 Type: published Y: 2018 Identifiers: – Type: issn-print Value: 00223115 Numbering: – Type: volume Value: 512 Titles: – TitleFull: Journal of Nuclear Materials Type: main |
| ResultId | 1 |
