Dynamical structure analyses of phase transitions and physical properties in minerals

矿物相变和物理性质的动态结构分析

• 批准号: 02452070
• 负责人: KIHARA Kuniaki
• 金额: $ 3.71万
• 依托单位: Kanazawa University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (B)
• 财政年份: 1990
• 资助国家: 日本
• 起止时间: 1990 至 1992
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-02452070/
• 关键词: Dynamical structure analysis; Crystal structure; Phase transition; Lattice dynamics; Debye-Waller factor; quartz type structure; 格子力学計算; 石英; ベルリナイト; 温度因子; 鉱物; 構造転移; 異方性温度因子; ソフトモ-ド

In this study, X-ray diffraction data obtained in accurate structure analyses of some common minerals such as quartz and its related materials were interpreted in conjunction with lattice dynamical calculations of phonon frequencies. The chief results are summarized below.1. Anisotropic Debye-Waller factors of atoms in quartz obtained in normal structure analyses were reproduced in lattice dynamical calculations with sufficient agreement. This agreement strongly supports that the alpha-beta phase transition is rather displacive.2. The cusp-shape anomaly of the Debye-Waller factors of atoms in quartz, which were previously found around the alpha-beta transition, was found to be caused not only by the optic soft mode, but also by the low frequency acoustic mode in the 00xi direction.3. The alpha-beta transition in AlPO_4, which has the quartz-type structure, is also displacive.4. Diffraction data such as anisotropic temperature factors of atoms can be a useful candidate in analyzing dynamics of structures, in conjunction with lattice dynamical calculations.

在这项研究中，结合声子频率的晶格动力学计算，对石英及其相关材料等一些常见矿物的精确结构分析中获得的X射线衍射数据进行了解释。主要研究结果如下： 1．在正常结构分析中获得的石英中原子的各向异性德拜-沃勒因子在晶格动力学计算中得到了充分的一致性再现。该协议有力地支持了α-β相变具有相当的位移性。2．先前在α-β转变周围发现的石英中原子德拜-沃勒因子的尖点形状异常不仅是由光学软模引起的，而且是由低频声模引起的。 00xi方向.3.具有石英型结构的AlPO_4的α-β转变也是位移的。4．衍射数据（例如原子的各向异性温度因子）与晶格动力学计算相结合，可以成为分析结构动力学的有用候选数据。

项目成果

木原 國昭: "格子力学計算による石英の原子の異方性温度因子" 日本結晶学会試. 34. 249-254 (1992)

Kuniaki Kihara：“基于晶格力学计算的石英原子的各向异性温度因子”日本晶体学考试协会 34. 249-254 (1992)。

Kuniaki Kihara: "Lattice dynamical calculations of anisotropic temperature factors of atoms in quartz,and the structure of β-quartz" Physics and Chemistry of Minerals. (1992)

Kuniaki Kihara：“石英中原子各向异性温度因子的晶格动力学计算以及 β-石英的结构”《矿物物理与化学》（1992 年）。

木原 國昭: "格子力学計算による石英の原子の異方性温度因子" 日本結晶学会誌. 34. 249-254 (1992)

Kuniaki Kihara：“基于晶格力学计算的石英原子的各向异性温度因子”日本晶体学会杂志 34. 249-254 (1992)。

Masaaki Okuno: "The structure of (Na_<0.5>Ca_<0.5>)Ga_<1.5>Ge_<2.5>O_8 and CaGa_2O_8 glasses" Mineralogical Journal. 15. 64-72 (1990)

Masaaki Okuno：“(Na_<0.5>Ca_<0.5>)Ga_<1.5>Ge_<2.5>O_8 和 CaGa_2O_8 玻璃的结构”矿物学杂志。

Kuniaki Kihara: "An Xーray study of temperature dependence of the quarty structure" European Journal of Mineralogy. vol2. 63-77 (1990)

Kuniaki Kihara：“石英结构温度依赖性的 X 射线研究”《欧洲矿物学杂志》第 63-77 卷（1990 年）。