Title :
Molecular dynamics simulation of polarization character of barium titanate crystal domains based on core-shell model
Author :
Tian, Xiao-bao ; Yang, Xin-hua ; Cao, Wei-zhong
Author_Institution :
Sch. of Civil Eng. & Mech., Huazhong Univ. of Sci. & Technol., Wuhan, China
Abstract :
The evolution of 180° domain in BaTiO3 single-crystal is studied using molecular dynamics simulations with core-shell model. 2D polar vector is obtained by analyzing the polar character of crystal in the domain wall at certain conditions, and the polarization and stress inside the crystal are also investigated. It is found that both the polar vector and stress induced by electrical field in the BaTiO3 crystal 180° domain are oscillating during the whole equilibrium process, and their oscillating cycles are the same.
Keywords :
barium compounds; crystal structure; electric domain walls; electric fields; molecular dynamics method; 2D polar vector; BaTiO3; barium titanate crystal domains; core-shell model; domain wall; electrical field; molecular dynamics simulation; polarization character; Analytical models; Barium; Civil engineering; Lattices; Polarization; Stress; Titanium compounds; Virtual manufacturing; Polarization; barium titanate; core-shell model; oscillating equilibrium;
Conference_Titel :
Piezoelectricity, Acoustic Waves, and Device Applications (SPAWDA) and 2009 China Symposium on Frequency Control Technology, Joint Conference of the 2009 Symposium on
Conference_Location :
Wuhan
Print_ISBN :
978-1-4244-4950-7
DOI :
10.1109/SPAWDA.2009.5428889