[18p-C301-1~11] 9.1 Dielectrics, ferroelectrics

1:30 PM - 1:45 PM JST(4:30 AM - 4:45 AM UTC)

[18p-C301-3] Temperature and vacancy concentration dependences of ferroelectric domain wall energy via molecular dynamics simulation

〇Hikaru Azuma¹, Shuji Ogata¹, Ryo Kobayashi¹, Masayuki Uranagase¹, Takahiro Tsuzuki¹, Tomohiro Ogawa¹ (1.Nagoya Inst. Tech.)

Keywords:

ferroelectrics,domain wall,oxygen vacancy

Domain walls (DWs) are interfaces separating domains with aligned directions of spontaneous polarisation and have a significant influence on device performance. The domain structure and defect-DW interactions are considered to be involved in fatigue phenomena when the material is subjected to cyclic polarisation reversal. In this study, the temperature and vacancy concentration dependence of the free energy related to the degree of existence of 180° DW and 90° DW in the tetragonal phase BaTiO3 was calculated by molecular dynamics.