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セラミックス粒界の定量化と機能設計

陶瓷晶界的量化和功能设计

基本信息

批准号：
01J05273
负责人：
大場史康
金额：
$ 2.3万
依托单位：
The University of Tokyo
依托单位国家：
日本
项目类别：
Grant-in-Aid for JSPS Fellows
财政年份：
2001
资助国家：
日本
起止时间：
2001 至 2003
项目状态：
已结题

项目摘要

酸化亜鉛およびチタン酸ストロンチウムセラミックスについて,結晶粒界に起因する電気的特性の起源となる界面原子・電子構造を定量化し機能の設計を行うため,経験的分子動力学法と第一原理法を併用して界面の原子配列および電子状態の最適化計算を行った.また,計算により得られた界面原子・電子構造を検証するため,透過型電子顕微鏡法による高分解能像観察とエネルギー分散型x線分光法および電子線エネルギー損失分光法による界面局所化学組成・結合状態の評価を行い,電気的特性と関連づけて評価した.特に,酸化亜鉛双結晶および薄膜試料について中心的に電子顕微鏡観察を行い,粒界の原子構造を系統的に調べた.その結果,[0001]方向を回転軸とする酸化亜鉛傾角粒界は刃状転位列として一般的に記述できることがわかった.観察された原子構造を理論計算の結果と照らし合わせて解釈することにより,このような界面には高密度の結合欠損が存在することが判明した.しかしながら,双結晶中に人工的に作製した同種の界面は,結合欠損を含有するにもかかわらずオーミックな電気的特性を示した.これは,酸化亜鉛中において結合欠損が電気的に不活性であることを示しており,理論計算の結果とも合致する.また,添加物の役割を調べるため,プラセオジウムとコバルトを添加した双結晶を作製し,粒界付近の不純物の分布と電気的特性との関係を調べた結果,粒界の電気的活性化は主に界面近傍に存在する空孔に起因すると結論づけられた.また,セラミックス異相界面の原子・電子構造についても電子顕微鏡法と第一原理法による評価を行った結果,界面の局所原子配列・化学組成は界面形成時の化学環境に依存して変化することがわかった.さらに,界面エネルギーと原子構造の詳細な検討から,理想的な界面構造を意図的に形成するための理論的指針を得た.

The acidizing process is characterized by the origin of the crystal boundary, the origin of the characteristics of the crystal boundary, the origin of the characteristics of the electron, the origin of the crystal boundary, the origin of the crystal boundary, the origin of the characteristics of the electron, the origin of the crystal boundary, the origin of the characteristics of the electron, the origin of the crystal boundary, the origin of the characteristics of the crystal boundary, the origin of the characteristics of the crystal boundary, the origin of the characteristics of the crystal boundary, the origin of the characteristics In this paper, it is calculated that the atomic computers at the temperature interface are used to create high resolution devices, and the transmission type electron microanalysis method is used to analyze the high decomposition of the electrons. the characteristics of the electronic devices are characterized by the combination of the chemical composition of the interface, such as the dispersive X-ray spectroscopic method, the dispersive X-ray spectroscopic method, the spectroscopic method, and the chemical composition of the interface. In particular, the acidizing double crystal thin film material test center of the electron micro-microscope to observe the operation, the grain boundary atomic fabrication system. According to the results of the experiment, the edge shape of the corner grain boundary in the direction of [0001] is in the same position as that in the general record. In this paper, the theoretical calculation results of atomic fabrication theory are reviewed, and the results are analyzed in detail. The results show that there are some problems in the combination of high density and high density in the interface. Because of the temperature difference, the artificial device in the double crystal is used to test the same interface, which shows the characteristics of the battery. In the acidizing process, the temperature in the acidizing process is combined with the inactive temperature of the low-power computer, and the theoretical calculation results show that the results are in good agreement. In this paper, we use the addition method to cut the temperature field, and the double crystal is added to the temperature field. The grain boundary is close to the characteristics of the distributed generator. The results of the experiment show that there is an empty hole near the interface of the active generator. The first principle method was used to analyze the results of the first principle method. The chemical composition of the atoms at the interface was formed at the time when the chemical environment was formed. In terms of the formation of the ideal interface, the formation of the theory of the theory of the ideal interface.