第一原理計算に基づく生体適合無鉛圧電結晶構造解析と機能評価

概要

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Biocompatible piezoelectric materials are becoming increasingly important for actuators and sensors in medical devices. In this study, we examined the possibility of five perovskite-type silicon oxides MgSiO_3, MnSiO_3, FeSiO_3, ZnSiO_3 and CaSiO_3, which have been found from the stable combinations of biocompatible elements in our previous studies, by employing first-principles calculation. At first, the stable cubic structure and the phonon properties were analyzed for the paraelectric nonpolar phase. After the promising silicon oxides were distinguished with the phonon eigenfrequency and eigenvector in consideration of the structural phase transition, their characteristics of stable tetragonal structure were then analyzed for the ferroelectric phase. Computations indicated that MgSiO_3 has superiority on the phase transition from cubic structure to tetragonal one. Additionally, tetragonal MgSiO_3 has a large spontaneous polarization and it can exhibit the largest piezoelectric response.
2009-01-25