Monte Carlo simulations of polycrystalline ferroelectrics: Effects of electric field and grain size on dynamic electric polarization

详细信息    查看全文

• 作者：J.B. Allen ^{Jeffrey.B.Allen@usace.army.mil}
• 关键词：Ferroelectrics ; Monte Carlo ; Simulation
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：129
• 期：Complete
• 页码：164-170
• 全文大小：1425 K
• 卷排序：129

文摘

The present work incorporates a two dimensional Monte Carlo based polycrystalline simulation analysis for ferroelectric thin films. In the two stage process; first, grain growth is simulated via a traditional Q-State Monte Carlo method, taking into account isotropic grain boundary energies. Second, the grain growth results are incorporated within an electric polarization model, combining contributions from a three component Hamiltonian, including the electrostatic potential, nearest neighbor electrical interactions, and electrostatic energy. Among other findings, the results suggest a strong correlation between electric polarization and grain size, particularly at relatively large electric field frequencies.