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A DFT+U study of strain-dependent ionic migration in Sm-Doped Ceria
Alaydrus M.a, Sakaue M.a, Aspera S.M.a, Wungu T.D.K.a,b, Linh N.H.a, Linh T.P.T.a, Kasai H.a, Ishihara T.c, Mohri T.d
a Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka, 565-0871, Japan
b Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung, 40132, Indonesia
c International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka, 819-0395, Japan
d Optical Functional Devices R AndD Division, Technology R AndD Center 3 Corporate R AndD Headquarters, Konica Minolta, Inc., Takatsuki, Osaka, 569-8503, Japan
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2014 The Physical Society of Japan.Recent experiments on thin films and hetero-structures of ionically conducting oxides have indicated enhancement of oxygen ion conduction typically ascribed to strain-related effects. We performed density functional theory (DFT) calculations with Hubbard U correction to investigate the effects of biaxial lattice strain on the oxygen anion diffusivity in Sm-doped ceria (SDC). Here we found that the migration barriers are strongly affected by the applied strain. The changes in the migration barriers can almost be linearly correlated with cation-anion bond-lengths between the migrating oxygen and its nearest neighbor cations. In this work, we reported various possible dopant configurations for oxygen ion migrations at the vicinity of the oxygen vacancy. Our results indicate that the ionic migration barriers can be lowered by both compressive and tensile strains. The insight gained from this study may enable us to engineer and to improve oxygen ion migration in ceria-based solid electrolyte materials by compression or tension of the lattice parameters.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.7566/JPSJ.83.094707[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]