A simple and generalised P–T–V EoS for continuous phase transitions, implemented in EosFit and applied to quartz

• DOI: 10.1007/s00410-017-1349-x
• Publication Date: 2017-04-11T11:11:50Z
• Authors: Ross J. Angel; Matteo Alvaro; Ronald Miletich; Fabrizio Nestola
• Keywords: PETROLOGICAL INTEREST; 105113 Crystallography; CONSISTENT THERMODYNAMIC DATA; 530; Continuous phase transition; 01 natural sciences; 105116 Mineralogy; 105113 Kristallographie; Geochemistry and Petrology; EosFit; HIGH-PRESSURE; Continuous phase transition; Elasticity; EosFit; Equation of state; Quartz; Geophysics; Geochemistry and Petrology; Geophysic; 105116 Mineralogie; 0105 earth and related environmental sciences; Equation of state; LAMBDA-TRANSITION; Quartz; SPONTANEOUS STRAIN; EQUATION-OF-STATE; Elasticity; MOLECULAR-DYNAMICS; BETA-QUARTZ; THERMAL-EXPANSION; SINGLE-CRYSTAL QUARTZ

Continuous phase transitions in minerals, such as the α–β transition in quartz, can give rise to very large non-linear variations in their volume and density with temperature and pressure. The extension of the Landau model in a fully self-consistent form to characterize the effects of pressure on phase transitions is challenging because of non-linear elasticity and associated finite strains, and the expected variation of coupling terms with pressure. Further difficulties arise because of the need to integrate the resulting elastic terms over pressure to achieve a description of the P–T–V equation of state. We present a fully self-consistent simplified description of the equation of state of minerals with continuous phase transitions based on a purely phenomenological adaptation of Landau theory. The resulting P–T–V EoS includes the description of the elastic softening occurring in both phases with the minimum number of parameters. By coupling the volume and elastic behaviour of the mineral, this approach allows the EoS parameters to be determined by using both volume and elastic data, and avoids the need to use data at simultaneous P and T. The transition model has been incorporated in to the EosFit7c program, which allows the parameters to be determined by simultaneous fitting of both volume and elastic data, and all types of equation of state calculations to be performed. Quartz is used as an example, and the parameters to describe the full P–T–V EoS of both α- and β-quartz are determined.