Development of Interatomic Potential for Pb(Zr, Ti)O3 Based on Shell model

• KITAMURA Takayuki

  Department of Mechanical Engineering and Science, Kyoto University

• UMENO Yoshitaka

  Department of Fundamental Engineering, the University of Tokyo

• SHANG Fulin

  School of Aerospace, Xi'an Jiaotong University

• SHIMADA Takahiro

  Department of Mechanical Engineering and Science, Kyoto University

• WAKAHARA Kazuhito

  Matsushita Electric Works, Ltd.

抄録

Efficient interatomic potentials for Pb(Zr,Ti)O₃ (PZT) crystals, which are intensively applied to ferroelectric devices, are required for the atomic-scale study of the mechanical and electronic behavior of the materials with the increasing demand of further improvement of the devices. In this study, we develop parameters of empirical shell-model potential functions, with which large-scale atomic simulations will be feasible, for the equilibrium lattice parameters and atomic displacements of ferroelectric state and the elastic constants of tetragonal PbTiO₃, PbZrO₃ and PbZr_0.5Ti_0.5O₃ based on first principles calculations. The potentials individually optimized for PbTiO₃, PbZrO₃ and PbZr_0.5Ti_0.5O₃, respectively, reproduce both the structures and the elastic constants of each crystal in good accuracy. The potential simultaneously fitted for all the crystals yields the structural parameters successfully, whereas some components of the elastic constants are poorly reproduced.

収録刊行物

• JSMME

  JSMME 1 (12), 1423-1431, 2007

  一般社団法人 日本機械学会

キーワード

• PZT
• Molecular Dynamics
• Interatomic Potential
• Shell Model
• <i>Ab Initio</i>
• Mechanical Property

詳細情報

• CRID: 1390282680242002048
• NII論文ID: 130000078522
• DOI: 10.1299/jmmp.1.1423
• BIBCODE: 2007JSMME...1.1423K
• ISSN: 18809871
• Web Site: http://www.jstage.jst.go.jp/article/jmmp/1/12/1_12_1423/_pdf
• 本文言語コード: en
• データソース種別:
  • JaLC
  • Crossref
  • CiNii Articles
• 抄録ライセンスフラグ: 使用不可