Proposition of a First-Principles Aided Triple-Scale Analysis for Biocompatible Piezoelectric Thin Films

• UETSUJI Yasutomo

  Department of Mechanical Engineering, Osaka Institute of Technology

• HWANG Hwishim

  同志社大学大学院生命医科学研究科

• SAKATA Sei-ichiro

  島根大学総合理工学部

• TSUCHIYA Kazuyoshi

  東海大学工学部

• NAKAMACHI Eiji

  同志社大学生命医科学部

Bibliographic Information

Other Title

• 生体適合圧電薄膜に対する第一原理援用トリプルスケール解析の提案
• セイタイ テキゴウ アツデン ハクマク ニ タイスル ダイイチ ゲンリ エンヨウ トリプル スケール カイセキ ノ テイアン

Abstract

A computational scheme of first-principles aided triple-scale analysis based on a process crystallography was proposed to design biocompatible piezoelectric thin films fabricated on substrate. To predict the crystal morphology of thin film such as preferred orientations and their ratio, the structural stability of all conformations of crystal cluster on substrate was evaluated by employing pseudo-potential method in density functional theory. Then, the predicted crystal morphology was introduced into micro structure and macro homogenized properties of piezoelectric thin film were estimated through dual-scale finite element analysis based on crystallographic homogenization theory. From the application to the existing biocompatible piezoelectric BaTiO₃thin films fabricated on SrTiO₃ (110), SrTiO₃ (001) and MgO (100), computational results of the preferred orientations of microstructure and the homogenized dielectric constants of macrostructure had good correlation with experimental ones. Additionally, the proposed computation was applied to a new biocompatible piezoelectric MgSiO₃thin film, which has been found by first-principles calculations in our previous studies. As a result, the computation indicated that Cr (110) substrate is most suitable for stable crystal growth of MgSiO₃orientated to [101] direction and it outputs the high piezoelectric stress constants e₃₃=5.39 C/m² ande₃₁=-3.64 C/m².

Journal

• TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series A

  TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series A 74 (747), 1405-1410, 2008

  The Japan Society of Mechanical Engineers

Keywords

• Computational Mechanics
• First Principle Analysis
• Multiscale Finite Element Method
• Micromechanics
• Piezoelectric Ceramics

Details

• CRID: 1390282679456172416
• NII Article ID: 110006990184
• NII Book ID: AN0018742X
• DOI: 10.1299/kikaia.74.1405
• COI: 1:CAS:528:DC%2BD1MXis12msr4%3D
• ISSN: 18848338
• ISSN: 03875008
• NDL BIB ID: 9729365
• Web Site: http://id.ndl.go.jp/bib/9729365
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I9729365
• Web Site: http://www.jstage.jst.go.jp/article/kikaia1979/74/747/74_747_1405/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed