The equations of state for solid (with bcc, fcc, and hcp structures) and liquid phases of Fe were defined via simultaneous optimization of the heat capacity, bulk moduli, thermal expansion, and volume at room and higher temperatures. The calculated triple points at the phase diagram have the following parameters: bcc–fcc–hcp is located at 7.3 GPa and 820 K, bcc–fcc–liquid at 5.2 GPa and 1998 K, and fcc–hcp–liquid at 106.5 GPa and 3787 K. At conditions near the fcc–hcp–liquid triple point, the Clapeyron slope of the fcc–liquid curve is dT/dP = 12.8 K/GPa while the slope of the hcp–liquid curve is higher (dT/dP = 13.7 K/GPa). Therefore, the hcp–liquid curve overlaps the metastable fcc–liquid curve at pressures of about 160 GPa. At high-pressure conditions, the metastable bcc–hcp curve is located inside the fcc-Fe or liquid stability field. The density, adiabatic bulk modulus and P-wave velocity of liquid Fe calculated up to 328.9 GPa at adiabatic temperature conditions started from 5882 K (outer/inner core boundary) were compared to the PREM seismological model. We determined the density deficit of hcp-Fe at the inner core boundary (T = 5882 K and P = 328.9 GPa) to be 4.4%.

The equations of state of forsterite, wadsleyite, ringwoodite, MgSiO3-perovskite, akimotoite, and postperovskite are set up by joint analysis of experimentally measured isobaric heat capacity, bulk moduli, thermal expansion depending on temperature at ambient pressure, and volume at room and higher temperatures. Modified equations of state based on the Helmholtz free energy are used to construct a thermodynamic model. The derived equations of state permit calculation of all thermodynamic functions for the minerals depending on temperature and volume or temperature and pressure. A phase diagram of the system MgSiO3–MgO is constructed based on the Gibbs energy calibrated using the referred experimental points. The seismic boundaries at depths of 410 and 520 km and in the zone D’ are interpreted on the basis of the phase transitions. The global upper/lower mantle discontinuity at a depth of 660 km remains debatable; it is in poor agreement with experimental and computational data on the dissociation of ringwoodite to perovskite and periclase.

The high-temperature structural properties of solid benzene were studied at 1.5−8.2 GPa up to melting or decomposition using multianvil apparatus and in situ neutron and X-ray diffraction. The crystal structure of deuterated benzene phase II (P2 1 /c unit cell) was refined at 3.6−8.2 GPa and 473−873 K. Our data show a minor temperature effect on the change in the unit cell parameters of deuterated benzene at 7.8−8.2 GPa. At 3.6−4.0 GPa, we observed the deviation of deuterium atoms from the benzene ring plane and minor zigzag deformation of the benzene ring, enhancing with the temperature increase caused by the displacement of benzene molecules and decrease of van der Waals bond length between the π-conjuncted carbon skeleton and the deuterium atom of adjacent molecule. Deformation of benzene molecule at 723−773 K and 3.9−4.0 GPa could be related to the benzene oligomerization at the same conditions. In the pressure range of 1.5−8.2 GPa, benzene decomposition was defined between 773−923 K. Melting was identified at 2.2 GPa and 573 K. Quenched products analyzed by Raman spectroscopy consist of carbonaceous material. The defined benzene phase diagram appears to be consistent with those of naphthalene, pyrene, and coronene at 1.5−8 GPa.

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