A-site occupancy in the lead-free ( Bi 1 / 2 Na 1 / 2 TiO 3 ) 0.94 - ( BaTiO 3 ) 0.06 piezoceramic: Combining first-principles study and TEM

A-site occupancy in the lead-free ( Bi 1 / 2 Na 1 / 2 TiO 3 ) 0.94 - ( BaTiO 3 ) 0.06 piezoceramic: Combining first-principles study and TEM

The crystal structure of the lead-free piezoelectric ceramic ( Bi 1 / 2 Na 1 / 2 TiO 3 ) 0.94 - ( BaTiO 3 ) 0.06 was investigated by first-principles calculations and high-resolution transmission electron microscopy (HRTEM) imaging. Structures with different A-site occupation were relaxed by total e...

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Veröffentlicht in:Journal of applied physics 2010-06, Vol.107 (11), p.114113-114113-5
Hauptverfasser: Kling, Jens, Hayn, Silke, Schmitt, Ljubomira A., Gröting, Melanie, Kleebe, Hans-Joachim, Albe, Karsten
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container_end_page 114113-5
container_issue 11
container_start_page 114113
container_title Journal of applied physics
container_volume 107
creator Kling, Jens
Hayn, Silke
Schmitt, Ljubomira A.
Gröting, Melanie
Kleebe, Hans-Joachim
Albe, Karsten
description The crystal structure of the lead-free piezoelectric ceramic ( Bi 1 / 2 Na 1 / 2 TiO 3 ) 0.94 - ( BaTiO 3 ) 0.06 was investigated by first-principles calculations and high-resolution transmission electron microscopy (HRTEM) imaging. Structures with different A-site occupation were relaxed by total energy calculations within density functional theory and then used for simulating the corresponding HRTEM images. Simulated and experimental HRTEM images were compared and the closest match selected for structure interpretation. By combining these techniques, we have identified the Bi(Ba)/Na distribution on the A-site to be homogeneous. We exclude the possibility that regions visible in HRTEM images within one grain can be attributed to different ordering but to a slight tilting of the structure with respect to the electron beam.
doi_str_mv 10.1063/1.3437631
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title A-site occupancy in the lead-free ( Bi 1 / 2 Na 1 / 2 TiO 3 ) 0.94 - ( BaTiO 3 ) 0.06 piezoceramic: Combining first-principles study and TEM
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