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Mechanical properties,thermophysical properties and electronic structure of Yb^(3+)or Ce^(4+)-doped La_(2)Zr_(2)O_(7)-based TBCs

查看全文 作　　者：Pengsen [1,2]Zhao;Haizhong [1,2]Zheng;Guifa [2]Li;Yongxiang [2]Geng;Yixin [2]Xiao;Hongbo [1]Guo;Ping [3]Peng 高影响力作者 机构地区：[1]School of Materials Science and Engineering,Beihang University,Beijing 100191,China;[2]School of Material Science and Engineering,Nanchang Hangkong University,Nanchang 330063,China;[3]School of Material Science and Engineering,Hunan University,Changsha 410082,China高影响力机构 出　　处：《Journal of Rare Earths》索引2023年第41卷第4期,共11页高影响力期刊 基　　金：Project supported by the National Natural Science Foundation of China(52071172,51361026);the Key Research&Developement Plan of Jiangxi Province(20203BBE53046,20181ACH80009);the China Postdoctoral Science Foundation(2017M620576);the Aeronautical Science Foundation of China(2017ZE56015)。 摘　　要：First-principles calculations based on density functional theory were perfo rmed to investigate the cohesive energies,elastic modulus,Debye temperatures,thermal conductivities and density of states of La_(2-x)Yb_(x)Zr_(2)O_(7),La_(2)Zr_(2-x)Ce_(x)O_(7)and La_(2-x)Yb_(x)Zr_(2-x)Ce_(x)O_(7)(x=0.00,0.25,0.50,0.75,1.00)ceramics.The results show that doping Yb~(3+)or Ce~(4+)into La_(2)Zr_(2)O_(7)reduces its elastic modulus,thermal conductivity and Debye temperature.Compared with La_(2-x)Yb_(x)Zr_(2)O_(7)(x≠0.00),La_(2)Zr_(2-x)Ce_(x)O_(7)compounds have better ductility and lower Debye te mperature.The Debye temperature values of La_(2)Zr_(2-x)Ce_(x)O_(7)(x≠0.00)co mpounds are in the range of 485.0-511.5 K.Among all components,the fluorite-type La_(2-x)Yb_(x)Zr_(2-x)Ce_(x)O_(7)(x=0.75,1.00)compounds exhibit better mechanical and thermophysical properties,and their thermal conductivity values are only 1.213-1.246 W/(m·K)(1073 K),which are 14.5%-16.7%lower than that of the pure La_(2)Zr_(2)O_(7).Thus,our findings open an entirely new avenue for TBCs. 关 键 词：First-principles calculations La_(2)Zr_(2)O_(7) Thermal conductivity Debye temperature Rare earths
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