KMS Shanghai Institute of Ceramics，Chinese Academy of Sciences
| Modulating the thermal conductivity of La2Zr2O7 by Thorium (Th) doping: an ab initio study | |
| Khan, Matiullah; Gul, S. R.; Zeng, Yi; Niaz, Abdul; Zaman, M. Iqbal; Fawad, U. | |
| 2019-11-30 | |
| Source Publication | MATERIALS RESEARCH EXPRESS
 |
| ISSN | 2053-1591 |
| Volume | 6Issue:11 |
| Subtype | Article |
| Abstract | With ab-initio calculations, Thorium (Th) is substitutionaly doped at Zr sites and the structure is relaxed. Systems with different Th doping concentrations are modeled and then optimized geometrically. Thorium doping reduced the intrinsic band gap of La2Zr2O7. However, increasing the Th doping concentration widens the band gap. The d states of Th are coupled with the host states modifying the valence and conduction band. Moreover, some d states of Th are appeared below the conduction band minimum. Phonon density of states of the doped La2Zr2O7 is smoothened compared to the pure La2Zr2O7. In case La16Zr16-1ThO56, a new peak around 21 THz is originated. The smoothness in the phonon density of states increases with the increasing Th doping concentration. Increasing Th doping concentration reduced the thermal conductivity up-to La16Zr16-2Th2O56 system. A drastic increase in the thermal conductivity is observed for La16Zr16-3Th3O56. However, in La16Zr16-4Th4O56 system, compared to La16Zr16-3Th3O56 system, some slight reduction is the thermal conductivity is noted. Among the simulated systems, the La16Zr16-2Th2O56 system displayed reduced thermal conductivity attributed to the enhanced phonon scattering and optimal Th doping concentration. |
| Keyword | pyrochlore thermal conductivity thermal barrier doping thorium |
| DOI | 10.1088/2053-1591/ab50c8 |
| WOS Keyword | PROGRAM ; TBCS ; CE ; HF |
| Language | 英语 |
| WOS Research Area | Materials Science |
| Publisher | IOP PUBLISHING LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sic.ac.cn/handle/331005/27506 |
| Collection | 中国科学院上海硅酸盐研究所 |
| Recommended Citation GB/T 7714 | Khan, Matiullah,Gul, S. R.,Zeng, Yi,et al. Modulating the thermal conductivity of La2Zr2O7 by Thorium (Th) doping: an ab initio study[J]. MATERIALS RESEARCH EXPRESS,2019,6(11). |
| APA | Khan, Matiullah,Gul, S. R.,Zeng, Yi,Niaz, Abdul,Zaman, M. Iqbal,&Fawad, U..(2019).Modulating the thermal conductivity of La2Zr2O7 by Thorium (Th) doping: an ab initio study.MATERIALS RESEARCH EXPRESS,6(11). |
| MLA | Khan, Matiullah,et al."Modulating the thermal conductivity of La2Zr2O7 by Thorium (Th) doping: an ab initio study".MATERIALS RESEARCH EXPRESS 6.11(2019). |
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