A First-principles analysis of Structural, Electronic, Elastic, and vacant properties of BCC, FCC and HCP tungsten at different electronic temperatures
Since tungsten (W) was considered as the most promising plasma facing materials (PFMs) in fusion reactors, there has been extensive research on the physical performance of W-PFMs. It is found that under the extreme conditions in a fusion reactor, W-PFMs should be in a nonequilibrium state of high el...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-06-01
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| Series: | Nuclear Materials and Energy |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179123000868 |
| _version_ | 1797801015440834560 |
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| author | X.B. Ye B.C. Pan |
| author_facet | X.B. Ye B.C. Pan |
| author_sort | X.B. Ye |
| collection | DOAJ |
| description | Since tungsten (W) was considered as the most promising plasma facing materials (PFMs) in fusion reactors, there has been extensive research on the physical performance of W-PFMs. It is found that under the extreme conditions in a fusion reactor, W-PFMs should be in a nonequilibrium state of high electronic temperature and low ionic temperature. This leads to the possibility of non-thermal phase transitions, where the crystal structure of the tungsten material may change from body-centered cubic (bcc) phase to hexagonal close-packed (hcp) phase or face-centered cubic (fcc) phase. Consequently, it is necessary to investigate the relevant physical properties of hcp-W and fcc-W under the electron-excited state. In this work, the fundamental physical properties, including atomic structures, electronic structures, elastic constants, and vacancy formation energies, of bcc-W, hcp-W and fcc-W, were theoretically calculated at various electronic temperatures. The mechanical stability of these three phases was also systematically analyzed under varying electronic temperatures. The results of this research are expected to provide a certain guidance in the optimization of W-PFMs in future fusion reactors. |
| first_indexed | 2024-03-13T04:44:00Z |
| format | Article |
| id | doaj.art-00069f6c219d417b938769f0377be3a2 |
| institution | Directory Open Access Journal |
| issn | 2352-1791 |
| language | English |
| last_indexed | 2024-03-13T04:44:00Z |
| publishDate | 2023-06-01 |
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| series | Nuclear Materials and Energy |
| spelling | doaj.art-00069f6c219d417b938769f0377be3a22023-06-19T04:28:53ZengElsevierNuclear Materials and Energy2352-17912023-06-0135101447A First-principles analysis of Structural, Electronic, Elastic, and vacant properties of BCC, FCC and HCP tungsten at different electronic temperaturesX.B. Ye0B.C. Pan1School of Mathematical Sciences, Huaqiao University, Xiamen, Fujian 361000, China; Corresponding author.Key Laboratory of Strongly Coupled Quantum Matter Physics, Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, ChinaSince tungsten (W) was considered as the most promising plasma facing materials (PFMs) in fusion reactors, there has been extensive research on the physical performance of W-PFMs. It is found that under the extreme conditions in a fusion reactor, W-PFMs should be in a nonequilibrium state of high electronic temperature and low ionic temperature. This leads to the possibility of non-thermal phase transitions, where the crystal structure of the tungsten material may change from body-centered cubic (bcc) phase to hexagonal close-packed (hcp) phase or face-centered cubic (fcc) phase. Consequently, it is necessary to investigate the relevant physical properties of hcp-W and fcc-W under the electron-excited state. In this work, the fundamental physical properties, including atomic structures, electronic structures, elastic constants, and vacancy formation energies, of bcc-W, hcp-W and fcc-W, were theoretically calculated at various electronic temperatures. The mechanical stability of these three phases was also systematically analyzed under varying electronic temperatures. The results of this research are expected to provide a certain guidance in the optimization of W-PFMs in future fusion reactors.http://www.sciencedirect.com/science/article/pii/S2352179123000868hcp-Wfcc-Wbcc-WThe first-principles calculations |
| spellingShingle | X.B. Ye B.C. Pan A First-principles analysis of Structural, Electronic, Elastic, and vacant properties of BCC, FCC and HCP tungsten at different electronic temperatures Nuclear Materials and Energy hcp-W fcc-W bcc-W The first-principles calculations |
| title | A First-principles analysis of Structural, Electronic, Elastic, and vacant properties of BCC, FCC and HCP tungsten at different electronic temperatures |
| title_full | A First-principles analysis of Structural, Electronic, Elastic, and vacant properties of BCC, FCC and HCP tungsten at different electronic temperatures |
| title_fullStr | A First-principles analysis of Structural, Electronic, Elastic, and vacant properties of BCC, FCC and HCP tungsten at different electronic temperatures |
| title_full_unstemmed | A First-principles analysis of Structural, Electronic, Elastic, and vacant properties of BCC, FCC and HCP tungsten at different electronic temperatures |
| title_short | A First-principles analysis of Structural, Electronic, Elastic, and vacant properties of BCC, FCC and HCP tungsten at different electronic temperatures |
| title_sort | first principles analysis of structural electronic elastic and vacant properties of bcc fcc and hcp tungsten at different electronic temperatures |
| topic | hcp-W fcc-W bcc-W The first-principles calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2352179123000868 |
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