钛酸钡晶体压电性能的分子动力学模拟

Molecular Dynamics Simulation of Piezoelectric Properties of Single Crystal Barium Titanate

利用Tanaka对势函数,开展不同电场加载下单晶钛酸钡分子动力学方法模拟,研究外电场、温度等对单晶钛酸钡的压电应力常数(e33)的影响。结果表明,常温下,电场强度对e33影响不大;但随着电场强度增大,e31上升趋势较明显;温度在约275 K前,e33随温度升高迅速增大,此后基本呈缓慢走低的势头。

Molecular dynamics simulations of a single crystal barium titanate are performed under various applied external electric fields using the piezoelectric pair potential function presented by Tanaka. The effects of the external field and the temperature on the piezoelectric stress coefficients （e33） of barium titanate are investigated. The results indicate that the electric field has a little effect on the calculated piezoelectric stress coefficient e33 at the normal temperature, but e31 goes up obviously with enhancing the electric field. The e33 rises rapidly with increasing the temperature when the temperature is less than about 275 K,but declines slowly after the temperature oversteps 275 K.