A-site occupancy in the lead-free (Bi1/2Na1/2TiO3)(0.94)-(BaTiO3)(0.06) piezoceramic: Combining first-principles study and TEM

作者：Kling Jens^*; Hayn Silke; Schmitt Ljubomira A; Groeting Melanie; Kleebe Hans Joachim; Albe Karsten

来源：Journal of Applied Physics, 2010, 107(11): 114113.

DOI：10.1063/1.3437631

• ab initio calculations
• barium compounds
• bismuth compounds
• crystal structure
• density functional theory
• electron beams
• piezoceramics
• sodium compounds
• titanium compounds
• transmission electron microscopy

The crystal structure of the lead-free piezoelectric ceramic (Bi1/2Na1/2TiO3)(0.94)-(BaTiO3)(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.

• 出版日期2010-6-1