An extended thermal pressure equation of state for sodium fluoride.

IF 6.1 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology
Lewis A Clough, Nicholas P Funnell, Christopher J Ridley, Dominik Daisenberger, Joseph A Hriljac, Matic Lozinšek, Ross J Angel, Simon Parsons
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引用次数: 0

Abstract

The effect of pressure and temperature on the unit-cell volume of NaF has been measured by X-ray powder diffraction at ambient pressure between 12 and 300 K and neutron powder diffraction up to 5 GPa between 140 and 350 K. These data have been combined with high-pressure volume data at 300 and 950 K to 25 GPa and adiabatic bulk modulus data to 650 K to define an equation of state for NaF relating molar volume to both temperature and pressure. The model combines a fourth-order Birch-Murnaghan equation of state at 295 K with a Mie-Grüneisen-Debye model for thermal pressure. The parameters of the model set at 295 K and ambient pressure are as follows: reference unit-cell volume V 0 = 14.9724 (5) cm3 mol-1, isothermal bulk modulus K 0T  = 46.79 (14) GPa, first derivative of the bulk modulus K'0T  = 5.72 (12), second derivative of the bulk modulus K''0T  = -0.43 (4) GPa-1, Debye temperature T MGD = 459 (3) K, and Anderson Grüneisen parameters γ0 = 1.547 (11) and q = 0.94 (18).

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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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