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- Publisher Website: 10.1063/1674-0068/28/cjcp1506121
- Scopus: eid_2-s2.0-84956628928
- WOS: WOS:000368318500013
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Article: First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore
| Title | First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore |
|---|---|
| Authors | |
| Keywords | Density functional theory Gd2Zr2O7 pyrochlore Nuclear waste Uranium solubility |
| Issue Date | 2015 |
| Publisher | AIP Publishing LLC. The Journal's web site is located at http://scitation.aip.org/content/cps/journal/cjcp |
| Citation | Chinese Journal of Chemical Physics, 2015, v. 28 n. 6, p. 733-738 How to Cite? |
| Abstract | Ab initio calculation is performed to investigate the uranium solubility in different sites of Gd2Zr2O7 pyrochlore. The Gd2Zr2O7 maintains its pyrochlore structure at low uranium dopant levels, and the lattice constants of Gd2(Zr2−yUy)O7 and (Gd2−yUy)Zr2O7 are generally expressed as being linearly related to the uranium content y. Uranium is found to be a preferable substitute for the B-site gadolinium atoms in cation-disordered Gd2Zr2O7 (where gadolinium and zirconium atoms are swapped) over the A-site gadolinium atoms in ordered Gd2Zr2O7 due to the lower total energy of (Gd2−yZry)(Zr2−yUy)O7. |
| Persistent Identifier | http://hdl.handle.net/10722/234513 |
| ISSN | 2023 Impact Factor: 1.2 2023 SCImago Journal Rankings: 0.352 |
| ISI Accession Number ID |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Chen, Q | - |
| dc.contributor.author | Shih, K | - |
| dc.contributor.author | Meng, CM | - |
| dc.contributor.author | Wang, LL | - |
| dc.contributor.author | Xie, H | - |
| dc.contributor.author | Wu, T | - |
| dc.date.accessioned | 2016-10-14T13:47:22Z | - |
| dc.date.available | 2016-10-14T13:47:22Z | - |
| dc.date.issued | 2015 | - |
| dc.identifier.citation | Chinese Journal of Chemical Physics, 2015, v. 28 n. 6, p. 733-738 | - |
| dc.identifier.issn | 1674-0068 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/234513 | - |
| dc.description.abstract | Ab initio calculation is performed to investigate the uranium solubility in different sites of Gd2Zr2O7 pyrochlore. The Gd2Zr2O7 maintains its pyrochlore structure at low uranium dopant levels, and the lattice constants of Gd2(Zr2−yUy)O7 and (Gd2−yUy)Zr2O7 are generally expressed as being linearly related to the uranium content y. Uranium is found to be a preferable substitute for the B-site gadolinium atoms in cation-disordered Gd2Zr2O7 (where gadolinium and zirconium atoms are swapped) over the A-site gadolinium atoms in ordered Gd2Zr2O7 due to the lower total energy of (Gd2−yZry)(Zr2−yUy)O7. | - |
| dc.language | eng | - |
| dc.publisher | AIP Publishing LLC. The Journal's web site is located at http://scitation.aip.org/content/cps/journal/cjcp | - |
| dc.relation.ispartof | Chinese Journal of Chemical Physics | - |
| dc.subject | Density functional theory | - |
| dc.subject | Gd2Zr2O7 pyrochlore | - |
| dc.subject | Nuclear waste | - |
| dc.subject | Uranium solubility | - |
| dc.title | First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore | - |
| dc.type | Article | - |
| dc.identifier.email | Chen, Q: chenqy@hku.hk | - |
| dc.identifier.email | Shih, K: kshih@hku.hk | - |
| dc.identifier.authority | Shih, K=rp00167 | - |
| dc.description.nature | link_to_subscribed_fulltext | - |
| dc.identifier.doi | 10.1063/1674-0068/28/cjcp1506121 | - |
| dc.identifier.scopus | eid_2-s2.0-84956628928 | - |
| dc.identifier.hkuros | 269380 | - |
| dc.identifier.volume | 28 | - |
| dc.identifier.issue | 6 | - |
| dc.identifier.spage | 733 | - |
| dc.identifier.epage | 738 | - |
| dc.identifier.isi | WOS:000368318500013 | - |
| dc.publisher.place | United States | - |
| dc.identifier.issnl | 1674-0068 | - |