Composition, temperature, and pressure dependence of phonon modes in complex hydrous silicates

复杂水合硅酸盐中声子模式的组成、温度和压力依赖性

• 批准号: 250961621
• 负责人: Professorin Dr. Boriana Mihailova
• 金额: --
• 依托单位: Mineralogisch-Petrographisches Institut (MPI)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2013
• 资助国家: 德国
• 起止时间: 2012-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/250961621?language=en
• 关键词: Composition; temperature; pressure; dependence; phonon

Amphiboles (AB2C5T8O22W2, C = M12M22M3) and tourmalines (XY3Z6T6O18(BO3)3V3W) are two mineral supergroups with a rather complex chemical composition, having several crystallographic sites that can be occupied by various chemical elements. Crystal-chemistry studies of amphiboles and tourmalines have important implications in Earth sciences, in particular when using petrologic models based on major and minor elements to analyze the type and petrogenesis of host rocks. Such studies are also vital to better understand the thermodynamic behaviour of minerals at various temperatures and pressures as well as the compositional dependencies of mineral properties. Hence, they have implications also in materials science and environmental science as well as in gemmology and studies of cultural-heritage artefacts. Phonons are the microscopic origin of elastic and thermal properties and therefore, it is of great significance to study the influence of each of the three key thermodynamic variables: composition x, temperature T, and pressure p, on the atomic dynamics. A comprehensive analysis of the relation between (x, T, p) and phonons in amphiboles and tourmalines was the objective of the previous project MI 1127/7-1 and the satellite project SCHL 549/6-1. Thus, the major goal of this continuation project is to further extend the fundamental understanding of the relation between phonon density of states and crystal chemistry in complex hydrous silicates by studying more mineral species as well as to complete the study of thermal and elastic behaviour of amphiboles. The three main aims are: (i) analysis of the chemistry-phonon interplay in the Cr-V-Al ternary system of alkali tourmalines; (ii) studies of the influence of tetrahedrally coordinated Al as well as of octahedrally coordinated Al and Fe3+ on the OH-stretching and framework vibrations of amphiboles, and (iii) studies of T and p evolution of phonon modes in various amphibole species. The one-mode/two-mode approach will be further used to study the tourmaline series: oxy-dravite - oxy-vanadium-dravite - oxy-chromium-dravite. The results will be also compared to those for the corresponding trivalent-iron counterparts, to better understand the effect of Y- and Z-site d elements on the atomic dynamics of tourmalines. The studies of composition-phonon relations for amphiboles will be extended to framework vibrations as well as to TAl-containing amphiboles species. Special attention will be also given to ferri amphiboles. The chemical renormalization of T- and p-induced phase transitions in amphiboles is going to be studied via the trends of phonon wavenumbers and widths. Oxidation processes in Fe-containing amphiboles are going also to be studied via in situ Raman spectroscopy up to 1400 K and the results will be compared with those achieved for Fe-bearing tourmalines.

角闪石（AB_2C_5 T_8 O_（22）W_2，C = M_（12）M_（22）M_3）和电气石（XY_3 Z_6 T_6 O_（18）（BO_3）_3V_3 W）是两个化学成分复杂的矿物超族，具有多个可被各种化学元素占据的晶体学位置。角闪石和电气石的晶体化学研究在地球科学中具有重要意义，特别是当使用基于主元素和次元素的岩石学模型来分析寄主岩石的类型和岩石成因时。这些研究对于更好地了解矿物在不同温度和压力下的热力学行为以及矿物性质的成分依赖性也至关重要。因此，它们在材料科学和环境科学以及宝石学和文化遗产人工制品研究中也有影响。声子是弹性和热性质的微观起源，因此研究组分x、温度T和压力p这三个关键热力学变量对原子动力学的影响具有重要意义。综合分析角闪石和电气石中的（x，T，p）和声子之间的关系是先前项目MI 1127/7-1和卫星项目SCHL 549/6-1的目标。因此，该延续项目的主要目标是通过研究更多的矿物种类，进一步扩展对复杂含水硅酸盐中声子态密度和晶体化学之间关系的基本理解，并完成角闪石的热行为和弹性行为的研究。三个主要目标是：（i）分析了碱性电气石Cr-V-Al三元体系的化学-声子相互作用，（ii）研究了四面体配位的Al和八面体配位的Al和Fe ~（3+）对角闪石OH伸缩振动和骨架振动的影响，（iii）研究了不同角闪石中声子模的T和p演化。单模式/双模式方法将进一步用于研究电气石系列：氧镁橄榄石-氧钒镁橄榄石-氧铬镁橄榄石。结果也将进行比较，为相应的三价铁对应物，以更好地理解的效果的Y-和Z-网站的d元素的电气石的原子动力学。角闪石的组成-声子关系的研究将扩展到框架振动以及含铊的角闪石物种。还将特别注意铁闪石。通过声子波数和宽度的变化趋势，研究了角闪石中T-和p-诱导相变的化学重整化。含铁角闪石的氧化过程也将通过原位拉曼光谱研究高达1400 K，并将结果与含铁电气石的结果进行比较。

项目成果

The pressure-induced phase transition(s) of $$\hbox {ZrSiO}_4$$: revised

$$hbox {ZrSiO}_4$$ 的压力诱导相变：修订

• DOI: 10.1007/s00269-019-01041-1
• 发表时间: 2019
• 期刊: Physics and Chemistry of Minerals
• 影响因子: 1.4
• 作者: Mihailova;Waeselmann;Stangarone;Prencipe;Alvaro
• 通讯作者: Alvaro

Raman and FTIR Spectroscopy of Synthetic Amphiboles: I. The OH Librational Bands and the Determination of the OH-F Content of Richterites via Raman Spectroscopy

合成角闪石的拉曼和 FTIR 光谱：I OH 解放带以及通过拉曼光谱测定里氏石的 OH-F 含量

• DOI: 10.3749/canmin.1900090
• 发表时间: 2021
• 期刊: Canadian Mineralogist
• 影响因子: 0.9
• 作者: Della Ventura;Hawthorne;Mihailova
• 通讯作者: Mihailova

Atomistic insight into lithospheric conductivity revealed by phonon–electron excitations in hydrous iron-bearing silicates

• DOI: 10.1038/s43246-021-00161-y
• 发表时间: 2021-06
• 期刊: Communications Materials
• 影响因子: 7.8
• 作者: B. Mihailova;G. Della Ventura;N. Waeselmann;Wei Xu;J. Schlüter;F. Galdenzi;A. Marcelli;G. Redhammer-G.

The structural state of Finnish Cr- and V-bearing clinozoisite: insights from Raman spectroscopy

芬兰含铬和含钒斜帘石的结构状态：来自拉曼光谱的见解

• DOI: 10.1007/s00269-020-01129-z
• 发表时间: 2021
• 期刊: Physics and Chemistry of Minerals
• 影响因子: 1.4
• 作者: Nagashima;Armbruster T;Nishio-Hamate;Mihailova
• 通讯作者: Mihailova

The dynamics of Fe oxidation in riebeckite: A model for amphiboles

• DOI: 10.2138/am-2018-6382
• 发表时间: 2018-07
• 期刊: American Mineralogist
• 影响因子: 3.1
• 作者: G. Ventura;B. Mihailova;U. Susta;M. Guidi;A. Marcelli;J. Schlüter;R. Oberti