Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculations
The binding, adsorption and removal energies of atoms on the surfaces of Be with the major orientations (112¯0) and (112¯1), and of W and Be/W alloys with (110) and (111) orientations have been obtained from density functional theory calculations. An analysis of adatom formation on viable surfaces a...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2018-08-01
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| Series: | Nuclear Materials and Energy |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179118300425 |
| _version_ | 1818345012811792384 |
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| author | L. Chen I. Sukuba M. Probst A. Kaiser |
| author_facet | L. Chen I. Sukuba M. Probst A. Kaiser |
| author_sort | L. Chen |
| collection | DOAJ |
| description | The binding, adsorption and removal energies of atoms on the surfaces of Be with the major orientations (112¯0) and (112¯1), and of W and Be/W alloys with (110) and (111) orientations have been obtained from density functional theory calculations. An analysis of adatom formation on viable surfaces and of adsorption and step formation processes is provided as well. Possible surface changes at conditions occurring during plasma-wall interactions are discussed. The large differences of the energetic parameters for various surface orientations and terminations mean that atomistic modeling is indeed essential for understanding the behavior of PFMs in a fusion environment. |
| first_indexed | 2024-12-13T16:55:37Z |
| format | Article |
| id | doaj.art-c327b9b6ed60426e974915ab0b651a60 |
| institution | Directory Open Access Journal |
| issn | 2352-1791 |
| language | English |
| last_indexed | 2024-12-13T16:55:37Z |
| publishDate | 2018-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nuclear Materials and Energy |
| spelling | doaj.art-c327b9b6ed60426e974915ab0b651a602022-12-21T23:37:56ZengElsevierNuclear Materials and Energy2352-17912018-08-0116149157Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculationsL. Chen0I. Sukuba1M. Probst2A. Kaiser3Universität Innsbruck, Institut für Ionenphysik und Angewandte Physik, Innsbruck 6020, AustriaUniversität Innsbruck, Institut für Ionenphysik und Angewandte Physik, Innsbruck 6020, Austria; Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, Bratislava SK-84248, SlovakiaUniversität Innsbruck, Institut für Ionenphysik und Angewandte Physik, Innsbruck 6020, AustriaUniversität Innsbruck, Institut für Ionenphysik und Angewandte Physik, Innsbruck 6020, Austria; Corresponding author.The binding, adsorption and removal energies of atoms on the surfaces of Be with the major orientations (112¯0) and (112¯1), and of W and Be/W alloys with (110) and (111) orientations have been obtained from density functional theory calculations. An analysis of adatom formation on viable surfaces and of adsorption and step formation processes is provided as well. Possible surface changes at conditions occurring during plasma-wall interactions are discussed. The large differences of the energetic parameters for various surface orientations and terminations mean that atomistic modeling is indeed essential for understanding the behavior of PFMs in a fusion environment.http://www.sciencedirect.com/science/article/pii/S2352179118300425 |
| spellingShingle | L. Chen I. Sukuba M. Probst A. Kaiser Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculations Nuclear Materials and Energy |
| title | Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculations |
| title_full | Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculations |
| title_fullStr | Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculations |
| title_full_unstemmed | Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculations |
| title_short | Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculations |
| title_sort | beryllium tungsten and their alloys be2w and be12w surface defect energetics from density functional theory calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2352179118300425 |
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