Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory

被引：0
作者：
Roberto E. San Juan-Farfán
Lkhamsuren Bayarjargal
Björn Winkler
Eiken Haussühl
Miguel Avalos-Borja
Keith Refson
Victor Milman
机构：
[1] Centro de Investigación Científica y de Educación Superior de Ensenada,Institut fur Geowissenschaften
[2] Goethe-Universität,undefined
[3] Centro de Nanociencia y Nanotecnología,undefined
[4] Universidad Nacional Autónoma de México,undefined
[5] IPICYT/Div. de Materiales Avanzados/LINAN,undefined
[6] Rutherford-Appleton Laboratory,undefined
[7] Accelrys,undefined
来源：
Physics and Chemistry of Minerals | 2011年 / 38卷
关键词：
Diaspore; High pressure; Raman spectroscopy; Density functional theory; Grüneisen parameters;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We have measured the pressure-induced change in the lattice dynamics of diaspore, α-AlO(OH), by in situ Raman spectroscopy up to 25 GPa. The spectra are evaluated by density functional perturbation theory-based atomistic model calculations. The assignment of calculated to experimentally observed Raman bands is based on the calculation of Raman intensities. We discuss the accuracy of the approach employed for these calculations and explain the relative magnitudes of mode Grüneisen parameters.
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页码：693 / 700
页数：7
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共 80 条
[1]  
Balan E(2007)Anharmonicity of inner-OH stretching modes in hydrous silicates: Assessment from first-principles frozen-phonon calculations Physics and Chemistry of Minerals 34 621-625
[2]  
Lazzeri M(1958)A single crystal neutron diffraction study of diaspore, AlO(OH) Acta Crystallographica 11 798-803
[3]  
Delattre S(2005)First principles methods using CASTEP Zeitschrift für Kristallographie 220 567-570
[4]  
Méheut M(2007)The vibrational spectrum of α-AlOOH Diaspore: an ab initio study with the CRYSTAL code Journal of Physical Chemistry B 111 9337-9346
[5]  
Refson K(2007)Single-crystal structure refinement of diaspore at 50 GPa American Mineralogist 92 1640-1644
[6]  
Winkler B(2007)High-pressure properties of diaspore, AlOOH Physics and Chemistry of Minerals 34 145-157
[7]  
Busing WR(1999)Dehydroxylation and the Vibrational Spectroscopy of Aluminum (Oxo)hydroxides Using Infrared Emission Spectroscopy Part III: Diaspore. Applied Spectroscopy 53 829-835
[8]  
Levy HA(2006)The elastic and optical properties of the high-pressure hydrous phase δ-AlOOH Solid State Communications 137 101-106
[9]  
Clark SJ(1994)High-Pressure X-Ray Diffraction Study of Diaspore Solid State Communications 90 497-500
[10]  
Segall MD(2001)Stability field of new hydrous phase, delta-AlOOH, with implications for water transport into the deep mantle Geophysical Research Letters 28 3991-3993
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