Related papers: A universal chemical potential for sulfur vapours
Supersolidity -- a quantum-mechanical phenomenon characterized by the presence of both superfluidity and crystalline order -- was initially envisioned in the context of bulk solid helium, as a possible answer to the question of whether a…
Using the chemical potential of a solid in a dissolved state or the corresponding component of the chemical potential tensor at equilibrium with the solution, a new concept of grand thermodynamic potential for solids has been suggested.…
Sulfur abundances derived from optical emission line measurements and ionization correction factors in planetary nebulae are systematically lower than expected for the objects' metallicities. We have carefully considered a large range of…
Synchrotron X-ray diffraction and Raman spectroscopy have been used to study chemical reactions of molecular hydrogen (H2) with sulfur (S) at high pressures. We find theoretically predicted Cccm and Im-3m H3S to be the reaction products at…
Accurate and thorough characterization of the chemistry of compounds containing the third-row elements sulfur and chlorine is critical for modeling the composition of the atmosphere of Venus. We have used a combination of ab initio quantum…
The long-sought goal of room-temperature superconductivity has reportedly recently been realized in a carbonaceous sulfur hydride compound under high pressure, as reported by Snider et al. [1]. The evidence presented in that paper is…
The free energy at zero temperature of Coulomb gas systems in generic dimension is considered as a function of a volume constraint. The transition between the 'pulled' and the 'pushed' phases is characterised as a third-order phase…
The phenomenon of high temperature superconductivity, approaching room temperature, has been realized in a number of hydrogen-dominant alloy systems under high pressure conditions1-12. A significant discovery in reaching room temperature…
Layered metal-rich subsulfides have become a promising area for exploring intriguing properties such as superconductivity, nontrivial topology, and charge density waves; however, despite their extraordinary potential, they have remained…
Chemical substitution, combined with strain, allows the charge-transfer energy in hole-doped cuprates to be broadly tuned. We theoretically characterize the structural and electronic properties of the family of compounds $R_2$CuO$_2$S$_2$,…
Hydrogen in its metallic form is the most common material in our solar system, found under the extreme pressure and temperature conditions found in giant planets. Such conditions are inaccessible to experiment and consequently, theoretical…
A generalization of scalar electrodynamics called fluid electrodynamics is presented. In this theory a fluid replaces the Higgs scalar field. Fluid electrodynamics might have application to the theory of low temperature Helium superfluids,…
Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…
In a companion paper, we derived analytical expressions for the structure factor of the square-shoulder potential in a perturbative way around the high- and low-temperature regimes. Here, various physical properties of these solutions are…
We evaluate the grand potential of a cluster of two molecular species, equivalent to its free energy of formation from a binary vapour phase, using a nonequilibrium molecular dynamics technique where guide particles, each tethered to a…
Numerical studies of lattice-gas models are well suited to describe multi-adsorbate systems. One example is the underpotential deposition of Cu on Au(111) in the presence of sulfuric acid. Preliminary results from dynamic Monte Carlo…
Much progress has been made over a long period, spanning more than a century, in understanding the atomic arrangement on various length scales of noncrystalline chalcogens and their transitions upon certain external stimuli. However, it is…
We analyze the phase structure of $SU(\infty)$ gauge theory at finite temperature using matrix models. Our basic assumption is that the effective potential is dominated by double-trace terms for the Polyakov loops. As a function of the…
Modern materials are often synthesized or operated in complex chemical environments, where there can be numerous elemental species, competing phases, and reaction pathways. When analyzing reactions using the Gibbs free energy, which has a…
The chemical potential of a component in a solution is defined as the free energy change as the amount of the component changes. Computing this fundamental thermodynamic property from atomistic simulations is notoriously difficult, because…