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First-principles thermodynamical calculations and experimental confirmation of the phase diagrams of ceramic systems

陶瓷体系相图的第一性原理热力学计算和实验确认

基本信息

批准号：
18206067
负责人：
TANAKA Isao
金额：
$ 31.95万
依托单位：
Kyoto University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (A)
财政年份：
2006
资助国家：
日本
起止时间：
2006 至 2007
项目状态：
已结题

项目摘要

Systematic first-principles thermodynamical calculations were performed to predict the phase boundary, phase transition, and compound formation in oxide binary systems. To confirm the theoretical results, experimental characterization was also conducted for a variety of specimens including supersaturated solid solutions. Computational methods for realistic thermodynamical simulations were developed on the basis of the experimentally obtained information.A combination of duster expansion technique, Monte Carlo simulations, and first-principles lattice statics and dynamics methods was used for the calculations. Specific heat was obtained from the lattice dynamics calculations, and free energy function was then derived from the integration. Using the duster expansion and Monte Carlo techniques, equilibrium structures and formation energies were predicted for possible phases in binary systems. The theoretical results were confirmed by experiments, such as x-ray diffraction and x-ray spectroscopy for ceramic specimens and the thin films of supersaturated solid solutions made by the pulsed laser deposition. As a result, atomic structures, thermodynamical properties, phase boundaries, phase transition behavior and compound formation were revealed for a variety of oxide binary systems. The examples include the theoretical prediction of the formation of new series of homologous phases in the Sn-O system and the determination of the local atomic structures in the ZnO-MgO, ZnO-Al_2O_3, Ga_2O_3-MnGa_2O_4 pseudo-binary systems.

对氧化物二元系的相界、相变和化合物的形成进行了系统的第一性原理热力学计算。为了验证理论结果，还对包括过饱和固溶体在内的各种样品进行了实验表征。在实验数据的基础上，发展了适用于实际热力学模拟的计算方法，并结合除尘器展开技术、蒙特卡罗模拟和第一性原理晶格静力学和动力学方法进行了计算。由晶格动力学计算得到比热，然后由积分得到自由能函数。利用DUSTER展开和蒙特卡罗方法，对二元体系中可能的相平衡结构和生成能进行了预测。对陶瓷样品和脉冲激光沉积制备的过饱和固溶体薄膜进行了x射线衍射和x射线能谱实验，验证了理论结果。结果揭示了各种氧化物二元系的原子结构、热力学性质、相界、相变行为和化合物的形成。这些例子包括对SnO-O系中形成新系列同质相的理论预测，以及对ZnO-MgO、ZnO-Al_2O_3、Ga_2O_3-MNGA_2O_4伪二元系中局域原子结构的测定。

项目成果

期刊论文数量（33）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

First principles calculations of-advanced nitrides and alloys

高级氮化物和合金的第一原理计算

DOI：
发表时间：
2007
期刊：
影响因子：
0
作者：
I.;Tanaka
通讯作者：
Tanaka

First-principles study of cation disordering in MgAl2O4 spinel with cluster expansion and Monte Carlo simulation

DOI：
10.1103/physrevb.73.094116
发表时间：
2006-03
期刊：
Physical Review B
影响因子：
3.7
作者：
Atsuto Seko;Koretaka Yuge;F. Oba;A. Kuwabara;I. Tanaka;Tomoyuki Yamamoto
通讯作者：
Atsuto Seko;Koretaka Yuge;F. Oba;A. Kuwabara;I. Tanaka;Tomoyuki Yamamoto

Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations

DOI：
10.1103/physrevb.73.064304
发表时间：
2006-02
期刊：
Physical Review B
影响因子：
3.7
作者：
T. Tohei;A. Kuwabara;F. Oba;I. Tanaka
通讯作者：
T. Tohei;A. Kuwabara;F. Oba;I. Tanaka

Microstructure of Mn-doped Ga_2O_3 epitaxial film on sapphire (0001) with room temperature ferromagnetism

室温铁磁性蓝宝石(0001)上Mn掺杂Ga_2O_3外延薄膜的显微结构

DOI：
发表时间：
2006
期刊：
J. Appl. Phys 101
影响因子：
0
作者：
R.;Huang;H.;Hayashi;F.;Oba;I.;Tanaka
通讯作者：
Tanaka

Free Energy Calculations of Precipitate Nucleation

沉淀成核的自由能计算

DOI：
发表时间：
2007
期刊：
Materials Science Forum 539-543
影响因子：
0
作者：
Masayuki Nishida;Takao Hanabusa;Yasukazu Ikeuchi;Masayuki Nishida;西谷滋人;Shigeto R.Nishitani
通讯作者：
Shigeto R.Nishitani