The composition of the Earth

The thermodynamic properties of 154 mineral end-members, 13 silicate liquid end-members and 22 aqueous fluid species are presented in a revised and updated data set. The use of a temperature-dependent thermal expansion and bulk modulus, and the use of high-pressure equations of state for solids and fluids, allows calculation of mineral–fluid equilibria to 100 kbar pressure or higher. A pressure-dependent Landau model for order–disorder permits extension of disordering transitions to high pressures, and, in particular, allows the alpha–beta quartz transition to be handled more satisfactorily. Several melt end-members have been included to enable calculation of simple phase equilibria and as a first stage in developing melt mixing models in NCKFMASH. The simple aqueous species density model has been extended to enable speciation calculations and mineral solubility determination involving minerals and aqueous species at high temperatures and pressures. The data set has also been improved by incorporation of many new phase equilibrium constraints, calorimetric studies and new measurements of molar volume, thermal expansion and compressibility. This has led to a significant improvement in the level of agreement with the available experimental phase equilibria, and to greater flexibility in calculation of complex mineral equilibria. It is also shown that there is very good agreement between the data set and the most recent available calorimetric data.

An internally consistent thermodynamic data set for phases of petrological interest

Geochemical fingerprinting of oceanic basalts with applications to ophiolite classification and the search for Archean oceanic crust

Preface 1. Basic tools 2. Elasticity and Hooke's law 3. Seismic wave propagation 4. Effective media 5. Granular media 6. Fluid effects on wave propagation 7. Empirical relations 8. Flow and diffusion 9. Electrical properties Appendices.

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The Rock Physics Handbook: Tools for Seismic Analysis of Porous Media

The thermodynamic properties of 254 end-members, including 210 mineral end-members, 18 silicate liquid end-members and 26 aqueous fluid species are presented in a revised and updated internally consistent thermodynamic data set. The PVT properties of the data set phases are now based on a modified Tait equation of state (EOS) for the solids and the Pitzer & Sterner (1995) equation for gaseous components. Thermal expansion and compressibility are linked within the modified Tait EOS (TEOS) by a thermal pressure formulation using an Einstein temperature to model the temperature dependence of both the thermal expansion and bulk modulus in a consistent way. The new EOS has led to improved fitting of the phase equilibrium experiments. Many new end-members have been added, including several deep mantle phases and, for the first time, sulphur-bearing minerals. Silicate liquid end-members are in good agreement with both phase equilibrium experiments and measured heat of melting. The new dataset considerably enhances the capabilities for thermodynamic calculation on rocks, melts and aqueous fluids under crustal to deep mantle conditions. Implementations are already available in thermocalc to take advantage of the new data set and its methodologies, as illustrated by example calculations on sapphirine-bearing equilibria, sulphur-bearing equilibria and calculations to 300 kbar and 2000 °C to extend to lower mantle conditions.

An improved and extended internally consistent thermodynamic dataset for phases of petrological interest, involving a new equation of state for solids

https://hal.archives-ouvertes.fr/hal-00616890/document

Relative strength of the pyrope–majorite solid solution and the flow-law of majorite containing garnets

We calculated thermo-elastic properties of pyrope (Mg3Al2Si3O12) at mantle pressures and temperatures using Ab initio molecular dynamic simulation. A third-order Birch-Murnaghan equation at a reference temperature of 2 000 K fits the calculations with bulk modulus, K0=159.5 GPa, K0′=4.3, V0=785.89 A3, Gruneisen parameter, γ0=1.15, q=0.80, Anderson Gruneisen parameter δT=3.76 and thermal expansion, α0=2.93×10−5 K−1. Referenced to room temperature, where V0=750.80 A3, γ0 and α0 become 1.11 and 2.47×10−5 K−1. The elastic properties of pyrope are found to be nearly isotropic at transition zone conditions.

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Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope

American high-pressure research with large sample volumes developed rapidly in the 1950s during the race to produce synthetic diamonds. At that time the piston cylinder, girdle (or belt), and tetrahedral anvil devices were invented. However, this development essentially stopped in the late 1950s, and while the diamond anvil cell has been used extensively in the United States with spectacular success for high-pressure experiments in small sample volumes, most of the significant technological advances in large-volume devices have taken place in Japan. Over the past 25 years, these technical advances have enabled a fourfold increase in pressure, with many important investigations of the chemical and physical properties of materials synthesized at high temperatures and pressures that cannot be duplicated with any apparatus currently available in the United States.

Donald J. Weidner

Papers

Relative strength of the pyrope–majorite solid solution and the flow-law of majorite containing garnets

Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope

Large-Volume High-Pressure Mineral Physics in Japan

Raman Spectroscopy and Lattice Dynamics of MgSiO3-Perovskite at High Pressure

Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions