2012 Fiscal Year Final Research Report
First-Principles Study on Crystal Structure Design and Fabrication of Implantable Lead-Free Piezoelectric Materials
| Project/Area Number |
22760087
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Materials/Mechanics of materials
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| Research Institution | Osaka Institute of Technology |
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Principal Investigator |
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| Project Period (FY) |
2010 – 2012
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| Keywords | 材料設計 / プロセス・物性・評価 / 第一原理計算 / 状態図 |
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| Research Abstract |
It is necessary for new medical electro-mechanical devices to develop implantable piezoelectric materials with biocompatibility. The purpose of this study is to improve material properties and to search the optimum fabrication condition of novel lead-free piezoelectric materials. Complex crystal structure of novel perovskite compounds, which can exhibit a giant piezoelectricity on morphotropic phase boundary, was designed through first-principles calculations. Substitution elements were specified with consideration of biocompatibility and structural phase transition process was predicted from phonon properties. Additionally a practical numerical simulation scheme based on Landau’s phenomenological theory was developed to support fabrication of piezoelectric materials. Formulation of energy and coefficient identification were carried out through first-principles calculations and phase diagram of novel materials was provided to find some optimum fabrication conditions of morphotropic phase boundary.
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