A correlation between hydroxyl vibrations under compression and anharmonicity: glaucophane as a test case

IF 1.2 4区 地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Physics and Chemistry of Minerals Pub Date : 2023-09-28 DOI:10.1007/s00269-023-01254-5
Q. Williams
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Abstract

The infrared hydroxyl bands and first hydroxyl combination bands of glaucophane are characterized under pressure. In this weakly hydrogen-bonded mineral, the anharmonicity parameter, as determined from the difference between combinations and the fundamentals, is nearly constant with pressure to 15 GPa, indicating that the ambient pressure value of hydroxyl-bond anharmonicity closely reflects its value at high pressures. Given this near-constancy, the Grüneisen parameters of the hydroxyl stretching vibrations of a wide range of minerals, as derived from the pressure dependence of their O–H stretching frequencies, are correlated with the anharmonic parameter of each vibration, as determined from the ambient pressure offset of the summed frequencies of the fundamental n = 0 to 1 transitions and the frequency of the hydroxyl combination or overtone band corresponding to the n = 0 to 2 transition. This correlation is motivated by (1) the anharmonic origin of the Grüneisen parameter; and (2) the grossly similar form of the interatomic potential governing weak- and medium-strength hydrogen bonding in many minerals. This possible correlation provides a means through which the likely pressure-induced hydroxyl mode shifts of phases might be estimated from ambient pressure near-infrared measurements and emphasizes the importance of near-infrared combination/overtone band measurements. In this context, the combination/overtone bands of high-pressure hydrous phases are almost completely uncharacterized, and thus one probe of their anharmonicity has been neglected. Such information directly constrains the nature of hydrogen bonding in these phases, and hence provides possible insights into both their retention of hydrogen and its mobility. Deviations from the anharmonicity-Grüneisen parameter correlation, when observed (as may be the case in prehnite), could provide insights into anomalous effects on the hydroxyl potential well induced by bifurcated H-bonds, pressure-dependent Davydov splitting, or the influence of neighboring cations.

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压缩下羟基振动与非谐和性之间的关系:作为测试案例的青绿色
在压力作用下,对青绿色的红外羟基带和第一羟基组合带进行了表征。在这种弱氢键结合矿物中,由组合与基本面的差异确定的非调和性参数在压力至15 GPa时几乎不变,表明环境压力下羟基键非调和性值与高压下的值密切相关。鉴于这种近乎恒定的特性,各种矿物的羟基拉伸振动的grisen参数(源于它们的O-H拉伸频率的压力依赖性)与每个振动的非谐波参数相关,这是由基本n = 0到1过渡的总频率的环境压力偏移和羟基组合或泛音频带对应于n = 0到2过渡的频率确定的。这种相关性是由以下原因引起的:(1)粗尼森参数的非调和起源;(2)在许多矿物中,控制弱和中等强度氢键的原子间电位的形式非常相似。这种可能的相关性提供了一种方法,通过这种方法可以从环境压力近红外测量中估计可能由压力引起的羟基模式相移,并强调了近红外组合/泛音波段测量的重要性。在这种情况下,高压含水相的组合/泛音带几乎完全没有被表征,因此对其非调和性的探测被忽略了。这些信息直接限制了这些相中氢键的性质,从而为氢的保留及其迁移率提供了可能的见解。当观察到偏离非调和-颗粒neisen参数相关性时(如在prehnite中可能出现的情况),可以深入了解由分岔氢键、压力依赖性Davydov分裂或邻近阳离子的影响引起的羟基电位异常效应。
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来源期刊
Physics and Chemistry of Minerals
Physics and Chemistry of Minerals 地学-材料科学:综合
CiteScore
2.90
自引率
14.30%
发文量
43
审稿时长
3 months
期刊介绍: Physics and Chemistry of Minerals is an international journal devoted to publishing articles and short communications of physical or chemical studies on minerals or solids related to minerals. The aim of the journal is to support competent interdisciplinary work in mineralogy and physics or chemistry. Particular emphasis is placed on applications of modern techniques or new theories and models to interpret atomic structures and physical or chemical properties of minerals. Some subjects of interest are: -Relationships between atomic structure and crystalline state (structures of various states, crystal energies, crystal growth, thermodynamic studies, phase transformations, solid solution, exsolution phenomena, etc.) -General solid state spectroscopy (ultraviolet, visible, infrared, Raman, ESCA, luminescence, X-ray, electron paramagnetic resonance, nuclear magnetic resonance, gamma ray resonance, etc.) -Experimental and theoretical analysis of chemical bonding in minerals (application of crystal field, molecular orbital, band theories, etc.) -Physical properties (magnetic, mechanical, electric, optical, thermodynamic, etc.) -Relations between thermal expansion, compressibility, elastic constants, and fundamental properties of atomic structure, particularly as applied to geophysical problems -Electron microscopy in support of physical and chemical studies -Computational methods in the study of the structure and properties of minerals -Mineral surfaces (experimental methods, structure and properties)
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