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Interaction of Th with H 0/–/+ : Combined Experimental and Theoretical Thermodynamic Properties
In this work, high-level electronic structure calculations of the lowlying energy electronic states for ThH, ThH – , and ThH + are reported and compared to experimental measurements. The inclusion of spin–orbit coupling is critical to predict the ground-state ordering as inclusion of spin–orbit switches the coupled-cluster CCSD(T) ordering of the two lowest energy states for ThH and ThH + . At the multireference spin–orbit SO-CASPT2 level, the ground states of ThH, ThH – , and ThH + are predicted to be the 2 Δ 3/2 , 3 Φ 2 , and 3 Δ 1 states, respectively. The adiabatic electron affinity is calculated to be 0.820 eV, and the vertical detachment energy is calculated to be 0.832 eV in comparison to an experimental value of 0.87 ± 0.02 eV. The observed ThH – photoelectron spectrum has many transitions, which approximately correlate with excitations of Th + and/or Th. The adiabatic ionization energy of ThH including spin–orbit corrections is calculated to be 6.181 eV. The natural bond orbital results are consistent with a significant contribution of the Th + H – ionic configuration to the bonding in ThH. The bond dissociation energies for ThH, ThH – , and ThH + using the Feller–Peterson–Dixon approach were calculated to be similar for all three molecules and lie between 259 and 280 kJ/mol.
Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties
A new method for computing anharmonic thermophysical properties for adsorbates on metal surfaces is presented. Classical Monte Carlo phase space integration is performed to calculate the partition function for the motion of a hydrogen atom on Cu(111). Here, a minima-preserving neural network potential energy surface is used within the integration routine. Two different sampling schema for generating the training data are presented, and two different density functionals are used. The results are benchmarked against direct state counting results by using discrete variable representation. The phase space integration results are in excellent quantitative agreement with the benchmark results. Additionally, both the discrete variable representation and the phase space integration results confirm that the motion of H on Cu(111) is highly anharmonic. The results were applied to calculate the free energy of dissociative adsorption of H 2 and the resulting Langmuir isotherms at 400, 800, and 1200 K in a partial pressure range of 0–1 bar. It shows that the anharmonic effects lead to significantly higher predicted surface site fractions of hydrogen.
High-Pressure Structural and Thermodynamic Properties of Cerium Orthosilicates (CeSiO 4 )
Pressure-induced phase transitions from the zircon structure-type (I4 1 /amd) to the scheelite structure type (I4 1 /a) are known for many ternary oxides systems (ABO 4 ). In this work, we present the first high-pressure study on synthetic stetindite (CeSiO 4 ) by a combination of in situ high-pressure synchrotron powder X-ray diffraction up to 36 GPa, implemented with and without dual sided laser heating, and in situ high-pressure Raman spectroscopy up to 43 GPa. Two phase transitions were identified: zircon to a high-pressure low-symmetry (HPLS) phase at 15 GPa and then to a scheelite at 18 GPa. The latter from HPLS scheelite phase was found irreversible; i.e., scheelite is fully quenchable at ambient conditions, as in other zircon-type phases. The bulk moduli (K 0 ) of stetindite, HPLS, and high-pressure scheelite phases were determined, respectively, as 171(5), 105(4), and 221(40) GPa by fitting to a second-order Birch-Murnaghan equation of state. The pressure derivatives of vibrational modes and Gru''neisen parameters of the zircon-structured polymorph are similar to those of other orthosilicate minerals. In conclusion, due to the larger ionic radii of Ce 4+ , with respect to Zr 4+ , stetindite was found to possess a softer bulk modulus and undergo the phase transitions at a lower pressure than zircon (ZrSiO 4 ), such observations are consistent with what were found in coffinite (USiO 4 ).
Thermodynamic Properties of Aggregate Coated by Different Types of Waste Plastic: Adhesion and Moisture Resistance of Asphalt-Aggregate Systems
The utilization of acidic aggregates in hot-mix asphalt (HMA) is often inevitable due to the limited supply of locally available aggregates, posing a potential threat of moisture damage to asphalt pavements. In this regard, the use of urban waste plastic to coat the low-quality aggregates is a promising way to improve the moisture resistance. This study fundamentally evaluated the compatibility between asphalt and plastic-coated aggregate by measuring surface energy, and for the first time compared the effects of different types of waste plastic including high-density polyethylene (HDPE), low-density polyethylene (LDPE), polyethylene terephthalate (PET), polyvinyl chloride (PVC), and polypropylene (PP). The plastic-coating significantly altered the chemistry of aggregate surface by increasing the nonpolar components and reducing the polar components. Such changes remarkably increased the dry adhesion energy between asphalt and aggregate and enhanced the wettability of aggregate. For the acidic aggregates, the polymeric treatment could decrease the value of wet adhesive, which indicated the debonding tendency in the presence of water was reduced. Finally, the energy ratios of the asphalt-aggregate combinations significantly increased by the surface pretreatment, which proved the effect of waste plastic coating on improving the moisture damage resistance of asphalt mixtures. By comparison, the HDPE coating was the most effective way to enhance the compatibility with asphalt, followed by PP and LDPE coatings. The PVC and PET coatings were investigated as the least effective way. In conclusion, this study cannot only contribute to the potential large-scale utilization of waste plastic but also remove the obstacles of using large quantities of acidic natural aggregate in asphalt pavements.
First-principles study on structural mechanical and thermodynamic properties of HfMoTaTiZr
This study calculates the phase diagram of HfMoTaTiZr using the TCHEA1 database in Thermo-Calc software. Furthermore, it also investigates the structural and mechanical properties of HfMoTaTiZr by applying first-principles calculations. The elastic and other mechanical properties such as Young’s modulus, pugh ratio, hardness, bulk modulus was derived and discussed. These parameters were found to be in good harmony with previously available experimental reports. Vickers hardness of HfMoTaTiZr predicted from the Tians model agrees with the available experimental result. This study also investigates the thermal coefficient of linear expansion and vibrational heat capacity of the HfMoTaTiZr using the Debye–Grüneisen theory.
Anomalous thermodynamic properties of quantum critical superconductors
Recent high-precision measurements employing different experimental techniques have unveiled an anomalous peak in the doping dependence of the London penetration depth which is accompanied by anomalies in the heat capacity in iron-pnictide superconductors at the optimal composition associated with the hidden antiferromagnetic quantum critical point. Here, we argue that finite temperature effects can be a cause of observed features. Specifically we show that quantum critical magnetic fluctuations under superconducting dome can give rise to a nodal-like temperature dependence of both specific heat and magnetic penetration depth in a fully gapped superconductor. In the presence of line nodes in the superconducting gap fluctuations can lead to the significant renormalization of the relative slope of T-linear penetration depth which is steepest at the quantum critical point. The results we obtain are general and can be applied beyond the model we use.
Differentiating Hund from Mott physics in a three-band Hubbard-Hund model: Temperature dependence of spectral, transport, and thermodynamic properties
We study the interplay between Mott physics, driven by Coulomb repulsion U, and Hund physics, driven by Hund's coupling J, for a minimal model for Hund metals, the orbital-symmetric three-band Hubbard-Hund model (3HHM) for a lattice filling of 1/3. Hund-correlated metals are characterized by spin-orbital separation (SOS), a Hund's-rule-induced two-stage Kondo-type screening process, in which spin screening occurs at much lower energy scales than orbital screening. By contrast, in Mott-correlated metals, lying close to the phase boundary of a metal-insulator transition, the SOS window becomes negligibly small and the Hubbard bands are well separated. Using dynamical mean-field theory and the numerical renormalization group as real-frequency impurity solver, we identify numerous fingerprints distinguishing Hundness from Mottness in the temperature dependence of various physical quantities. Furthermore, These include ARPES-type spectra, the local self-energy, static local orbital and spin susceptibilities, resistivity, thermopower, and lattice and impurity entropies. Our detailed description of the behavior of these quantities within the context of a simple model Hamiltonian will be helpful for distinguishing Hundness from Mottness in experimental and theoretical studies of real materials.
Quantum effects in H-bond symmetrization and in thermodynamic properties of high pressure ice
Not provided.
Differences in the resistive and thermodynamic properties of the single crystalline chiral superconductor candidate SrPtAs
The locally noncentrosymmetric superconductor SrPtAs is proposed to host a topological chiral d-wave state, but experimental reports have been limited to polycrystalline samples. Here we report the synthesis of single crystalline SrPtAs grown from Pb flux. SrPtAs crystallizes in the hexagonal space group P6 3 /mmc with lattice parameters a=4.2445(4) Å and c=8.9513(18) Å. Additionally, magnetic susceptibility and electrical resistivity measurements reveal a superconducting transition at T c ~2.2 K, in agreement with previous reports on polycrystalline samples. Surprisingly, heat capacity data show only a small bulk transition at 0.7 K. We discuss the possible origins of the discrepancy between the various measurements.
Calorimetric study of the thermodynamic properties of Mn[subscript 5]O[subscript 8]
Abstract not provided
Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties.
Abstract not provided.
Density functional theory study of the thermodynamic properties and pathways of SrO, Sr(OH)2 and Sr(OH)2.8H2O capturing CO2 reactions
Presentation for American Physical Society (APS) March Meeting.
Optimizing Thermodynamic Properties of High Entropy Alloys and Hydrides with Lattice Graph Neural Network Models
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Chapmanite [Fe 2 Sb(Si 2 O 5 )O 3 (OH)]: thermodynamic properties and formation in low-temperature environments
Abstract. of synthetic Sb 2 O 5 , MgSb 2 O 6 (analogue of the mineral byströmite), Mg[Sb(OH) 6 ] 2 ∙6H 2 O (brandholzite), and natural chapmanite [(Fe 1.88 Al 0.12 )Sb(Si 2 O 5 )O 3 (OH)]. Enthalpies of reactions, including formation enthalpies, were evaluated using reference compounds Sb, Sb 2 O 3 , Sb 2 O 5 , and other phases, with high-temperature oxide melt solution calorimetry in lead borate and sodium molybdate solvents. Heat capacity and entropy were determined by relaxation and differential scanning calorimetry. The best set of Δ f H o (kJ mol -1 ) and S o (J mol -1 K -1 ) is byströmite -1733.0±3.6, 139.3±1.0; brandholzite -5243.1±3.6, 571.0±4.0; and chapmanite -3164.9±4.7, 305.1±2.1. The data for chapmanite give Δ f G o of -2973.6±4.7 kJ mol -1 and log K=-17.10 for the dissolution reaction (Fe 1.88 Al 0.12 )Sb(Si 2 O 5 )O 3 (OH) + 6H + → 1.88Fe 3+ + 0.12Al 3+ + 2SiO$_2^0$ + Sb(OH)$_3^0$ + 2H 2 O. Analysis of the data showed that chapmanite is finely balanced in terms of its stability with schafarzikite (FeSb 2 O 4 ) and tripuhyite (FeSbO 4 ) under a specific, narrow range of conditions when both aqueous Fe(III) and Sb(III) are abundant. In such a model, chapmanite is metastable by a narrow margin but could be stabilized by high SiO$_2^0$(aq) activities. Natural assemblages of chapmanite commonly contain abundant amorphous silica, suggesting that this mechanism may be indeed responsible for the formation of chapmanite. Chapmanite probably forms during low-temperature hydrothermal overprint of pre-existing Sb ores under moderately reducing conditions; the slightly elevated temperatures may help to overcome the kinetic barrier for its crystallization. During weathering, sheet silicates may adsorb Sb 3+ in tridentate hexanuclear fashion, thus exposing their chapmanite-like surfaces to the surrounding aqueous environment. Formation of chapmanite, as many other sheet silicates, under ambient conditions, is unlikely.