相关论文: Configurational entropy of hydrogen-disordered ice…
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first…
We employ the k-th nearest-neighbor estimator of configurational entropy in order to decode within a parameter-free numerical approach the complex high-order structural correlations in fluxional molecules going beyond the usual linear,…
We investigated the structural and dynamical properties of a tetrahedrally coordinated crystalline ice from first principles based on density functional theory within the generalized gradient approximation with the projected augmented wave…
We calculate analytically properties of holographic superconductors in the probe limit. We analyze the range $1/2 < \Delta < 3$, where $\Delta$ is the dimension of the operator that condenses. We obtain the critical temperature in terms of…
The postulates of thermodynamics were originally formulated for macroscopic systems. They lead to the definition of the entropy, which, for a homogeneous system, is a homogeneous function of order one in the extensive variables and is…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and pressure. This leads to new crystalline phases in many-cation…
The entropy of a system gives a powerful insight into its microscopic degrees of freedom, however standard experimental ways of measuring entropy through heat capacity are hard to apply in mesoscale and nanoscale systems, as they require…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
Despite many attempts, ordered equilibrium microphases have yet to be obtained in experimental colloidal suspensions. The recent computation of the equilibrium phase diagram of a microscopic, particle-based microphase former [Zhuang et al.,…
In the holographic AdS/QCD approach, the confinement/deconfinement transition is associated with the Hawking-Page transition of a thermal anti-de Sitter (AdS) space to an AdS black hole. In the case of the hard wall model, the thermal…
We numerically investigate the time evolution of the non-equilibrium entropy during the homogeneous isotropization dynamics of the 2 R-Charge Black Hole (2RCBH) model, corresponding to a top-down holographic fluid defined at finite…
We present a novel quantum Monte Carlo method based on a path integral in Fock space, which allows to compute finite-temperature properties of a many-body nuclear system with a monopole pairing interaction in the canonical ensemble. It…
We develop information-theoretic measures of spatial structure and pattern in more than one dimension. As is well known, the entropy density of a two-dimensional configuration can be efficiently and accurately estimated via a converging…
Configurational entropy (CE) consists of a family of entropic measures of information used to describe the shape complexity of spatially-localized functions with respect to a set of parameters. We obtain the Differential Configurational…
We investigate numerically the low temperature equilibration of glassy systems via non-local Monte Carlo methods. We re-examine several systems that have been studied previously and investigate new systems in order to test the performance…
The entropy of the two-dimensional $t$-$J$ model is investigated using its 12th order high temperature series. A direct Pad\'{e} extrapolation of the entropy series doesn't converge well for temperatures below $T\sim J$. The series…
Using a recently developed thermodynamic integration method, we compute the precise values of the excess Gibbs free energy (G^e) of the high density liquid (HDL) phase with respect to the crystalline phase at different temperatures (T) in…
We review well-known signatures of disorder in crystallographic and inelastic neutron scattering data. We show that these can arise from different types of disorder, corresponding to different values of the system entropy. Correlating the…
Polydisperse systems are commonly encountered when dealing with soft matter in general or any non simple fluid. Yet their treatment within the framework of statistical thermodynamics is a delicate task as the latter has been essentially…