Artem D. Chanyshev

Thermal equation of state and thermodynamic properties of molybdenum at high pressures

A comprehensive P-V-T dataset for bcc-Mo was obtained at pressures up to 31 GPa and temperatures from 300 to 1673 K using MgO and Au pressure calibrants. The thermodynamic analysis of these data was performed using high-temperature Birch-Murnaghan (HTBM) equations of state (EOS), Mie-Gruneisen-Debye (MGD) relation combined with the room-temperature Vinet EOS, and newly proposed Kunc-Einstein (KE) approach. The analysis of room-temperature compression data with the Vinet EOS yields V0 = 31.14 ± 0.02 A3, KT = 260 ± 1 GPa, and KT′ = 4.21 ± 0.05. The derived thermoelastic parameters for the HTBM include (∂KT/∂T)P = −0.019 ± 0.001 GPa/K and thermal expansion α = a0 + a1T with a0 = 1.55 ( ± 0.05) × 10−5 K−1 and a1 = 0.68 ( ± 0.07) × 10−8 K−2. Fitting to the MGD relation yields γ0 = 2.03 ± 0.02 and q = 0.24 ± 0.02 with the Debye temperature (θ0) fixed at 455-470 K. Two models are proposed for the KE EOS. The model 1 (Mo-1) is the best fit to our P-V-T data, whereas the second model (Mo-2) is derived by including the shock compression and other experimental measurements. Nevertheless, both models provide similar thermoelastic parameters. Parameters used on Mo-1 include two Einstein temperatures ΘE10 = 366 K and ΘE20 = 208 K; Gruneisen parameter at ambient condition γ0 = 1.64 and infinite compression γ∞ = 0.358 with β  = 0.323; and additional fitting parameters m = 0.195, e0 = 0.9 × 10−6 K−1, and g = 5.6. Fixed parameters include k = 2 in Kunc EOS, mE1 = mE2 = 1.5 in expression for Einstein temperature, and a0 = 0 (an intrinsic anharmonicity parameter). These parameters are the best representation of the experimental data for Mo and can be used for variety of thermodynamic calculations for Mo and Mo-containing systems including phase diagrams, chemical reactions, and electronic structure.A comprehensive P-V-T dataset for bcc-Mo was obtained at pressures up to 31 GPa and temperatures from 300 to 1673 K using MgO and Au pressure calibrants. The thermodynamic analysis of these data was performed using high-temperature Birch-Murnaghan (HTBM) equations of state (EOS), Mie-Gruneisen-Debye (MGD) relation combined with the room-temperature Vinet EOS, and newly proposed Kunc-Einstein (KE) approach. The analysis of room-temperature compression data with the Vinet EOS yields V0 = 31.14 ± 0.02 A3, KT = 260 ± 1 GPa, and KT′ = 4.21 ± 0.05. The derived thermoelastic parameters for the HTBM include (∂KT/∂T)P = −0.019 ± 0.001 GPa/K and thermal expansion α = a0 + a1T with a0 = 1.55 ( ± 0.05) × 10−5 K−1 and a1 = 0.68 ( ± 0.07) × 10−8 K−2. Fitting to the MGD relation yields γ0 = 2.03 ± 0.02 and q = 0.24 ± 0.02 with the Debye temperature (θ0) fixed at 455-470 K. Two models are proposed for the KE EOS. The model 1 (Mo-1) is the best fit to our P-V-T data, whereas the second model (Mo-2) is derived by including...

Temperature-induced oligomerization of polycyclic aromatic hydrocarbons at ambient and high pressures

Temperature-induced oligomerization of polycyclic aromatic hydrocarbons (PAHs) was found at 500–773 K and ambient and high (3.5 GPa) pressures. The most intensive oligomerization at 1 bar and 3.5 GPa occurs at 740–823 K. PAH carbonization at high pressure is the final stage of oligomerization and occurs as a result of sequential oligomerization and polymerization of the starting material, caused by overlapping of π-orbitals, a decrease of intermolecular distances, and finally the dehydrogenation and polycondensation of benzene rings. Being important for building blocks of life, PAHs and their oligomers can be formed in the interior of the terrestrial planets with radii less than 2270 km.

Structure of methane and ethane at high pressure

A. Goncharov, E. Stavrou , S. Lobanov , A. Oganov, V. Roisen, A. Chanyshev, K. Litasov, Z. Konopkova, K. Zhuravlev, V. Prakapenka Geophysical Laboratory, Carnegie Insitution of Washington, Washington DC, USA, Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens, Greece, V.S. Sobolev Institute of Geology and Mineralogy SB RAS , Novosibirsk, Russian Federation, Department of Geosciences, State University of New York, Stony Brook, NY, United States, Petra III, P02.2, DESY, Hamburg, Germany, Center for Advanced Radiation Sources, University of Chicago, Chicago, IL, United States

High-Pressure–High Temperature (HP-HT) Stability of Polytetrafluoroethylene: Raman Spectroscopic Study Up to 10 GPa and 600 ℃:

The increasing demand for use of polymers at extreme conditions makes important the exploration of their behavior in a wide pressure and temperature range, which remains unknown for polytetrafluoroethylene (PTFE), one of the most common materials. An in situ Raman spectroscopic study of PTFE shows that it is stable within the range of 2–6 GPa at 500 ℃ and up to 12 GPa at 400 ℃. At T > 500 ℃ and P > 3.5 GPa, the graphitization of PTFE is observed, but judging from the preservation of liquid run products, PTFE can be used as a material for sample container up to 600 ℃ at this pressure. The obtained data allow the suggestion that the triple point between liquid, solid, and decomposed (carbonized) PTFE is located between 3 and 4 GPa at about 550 ℃, by analogy with the behavior of polycyclic aromatic hydrocarbons.