HYDROGEN DIFFUSION IN HCP Zr
We study the behavior of hydrogen (H) in the α and β phases of Zr and in the β phase of Nb, using the Siesta and Vasp first principles codes based on the density functional theory (DFT). We calculate the hydrogen solution energy, the binding energy of the H-H and H-Nb complexes, as well as, the mixi...
| Main Authors: | , |
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| Format: | Article |
| Language: | Spanish |
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CEILAP-UNIDEF-CONICET-CITEDEF
2022-01-01
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| Series: | Anales (Asociación Física Argentina) |
| Subjects: | |
| Online Access: | https://anales.fisica.org.ar/index.php/analesafa/article/view/2302/2734 |
| _version_ | 1797739261507665920 |
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| author | C. García V. P. Ramunni |
| author_facet | C. García V. P. Ramunni |
| author_sort | C. García |
| collection | DOAJ |
| description | We study the behavior of hydrogen (H) in the α and β phases of Zr and in the β phase of Nb, using the Siesta and Vasp first principles codes based on the density functional theory (DFT). We calculate the hydrogen solution energy, the binding energy of the H-H and H-Nb complexes, as well as, the mixing energy of the Zr-Nb system. Furthermore, we have proposed a simple model for the study of the hydrogen diffusion (DH) mediated by interstitial mechanism in hcp Zr. We find that interstitial hydrogen diffuses isotropically according toDH=1.1×10−7exp(−42 KJ.mol−1/RT)(m2/s). Our results are in good agreement with experimental data and other Kinetic Monte Carlo (KMC) calculations. Finally, the formation energies of the three most stable hydrides in the hcp Zr phase were also calculated. |
| first_indexed | 2024-03-12T13:55:40Z |
| format | Article |
| id | doaj.art-35da003622dd4757b504b28cf4a25cea |
| institution | Directory Open Access Journal |
| issn | 0327-358X 1850-1168 |
| language | Spanish |
| last_indexed | 2024-03-12T13:55:40Z |
| publishDate | 2022-01-01 |
| publisher | CEILAP-UNIDEF-CONICET-CITEDEF |
| record_format | Article |
| series | Anales (Asociación Física Argentina) |
| spelling | doaj.art-35da003622dd4757b504b28cf4a25cea2023-08-22T16:07:15ZspaCEILAP-UNIDEF-CONICET-CITEDEFAnales (Asociación Física Argentina)0327-358X1850-11682022-01-01324120127https://doi.org/10.31527/analesafa.2021.32.4.120HYDROGEN DIFFUSION IN HCP ZrC. García0V. P. Ramunni1Instituto Sabato - UNSAM/CNEA, Av. Gral. Paz 1499, (1650) San Martín - Argentina2CONICET Godoy Cruz 2390 (C1425FQD) - Argentina. 3Gcia. Materiales-CNEA, Av. Gral. Paz 1499, (1650) San Martín - ArgentinaWe study the behavior of hydrogen (H) in the α and β phases of Zr and in the β phase of Nb, using the Siesta and Vasp first principles codes based on the density functional theory (DFT). We calculate the hydrogen solution energy, the binding energy of the H-H and H-Nb complexes, as well as, the mixing energy of the Zr-Nb system. Furthermore, we have proposed a simple model for the study of the hydrogen diffusion (DH) mediated by interstitial mechanism in hcp Zr. We find that interstitial hydrogen diffuses isotropically according toDH=1.1×10−7exp(−42 KJ.mol−1/RT)(m2/s). Our results are in good agreement with experimental data and other Kinetic Monte Carlo (KMC) calculations. Finally, the formation energies of the three most stable hydrides in the hcp Zr phase were also calculated.https://anales.fisica.org.ar/index.php/analesafa/article/view/2302/2734hydrogendiffusionzirconium-hydrideszr-nbab-initio calculations |
| spellingShingle | C. García V. P. Ramunni HYDROGEN DIFFUSION IN HCP Zr Anales (Asociación Física Argentina) hydrogen diffusion zirconium-hydrides zr-nb ab-initio calculations |
| title | HYDROGEN DIFFUSION IN HCP Zr |
| title_full | HYDROGEN DIFFUSION IN HCP Zr |
| title_fullStr | HYDROGEN DIFFUSION IN HCP Zr |
| title_full_unstemmed | HYDROGEN DIFFUSION IN HCP Zr |
| title_short | HYDROGEN DIFFUSION IN HCP Zr |
| title_sort | hydrogen diffusion in hcp zr |
| topic | hydrogen diffusion zirconium-hydrides zr-nb ab-initio calculations |
| url | https://anales.fisica.org.ar/index.php/analesafa/article/view/2302/2734 |
| work_keys_str_mv | AT cgarcia hydrogendiffusioninhcpzr AT vpramunni hydrogendiffusioninhcpzr |