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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 PublicationMATERIALS RESEARCH EXPRESS
ISSN2053-1591
Volume6Issue:11
SubtypeArticle
AbstractWith 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.
Keywordpyrochlore thermal conductivity thermal barrier doping thorium
DOI10.1088/2053-1591/ab50c8
WOS KeywordPROGRAM ; TBCS ; CE ; HF
Language英语
WOS Research AreaMaterials Science
PublisherIOP PUBLISHING LTD
Citation statistics
Document Type期刊论文
Identifierhttp://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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