Related papers: Computing ternary liquid phase diagrams: Fe-Cu-Ni
A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a…
We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…
In this study, variations with respect to temperature of the increments of enthalpy and Gibbs energy, arising in the dissolution of proteins in water, have been investigated by the methods of statistical thermodynamics. In this formalism,…
The Fe-Ni alloy is believed to be the main component of Earth's core. Yet, a comprehensive understanding of phase equilibria near the melting point of this alloy under core conditions is still lacking, leaving the effect of nickel…
We propose an analytical model for the accurate calculation of size and density dependent quantum oscillations in thermodynamic and transport properties of confined and degenerate non-interacting Fermi gases. We provide a universal,…
We demonstrate that first-principles based adiabatic continuation approach is a very powerful and efficient tool for constructing topological phase diagrams and locating non-trivial topological insulator materials. Using this technique, we…
We construct a non-perturbative method to investigate the phase structure of the scalar theory at finite temperature. The derivative of the effective potential with respect to the mass square is expressed in terms of the full propagator.…
We derive nonperturbative flow equations within an effective constituent quark model for two quark flavors. Heat-kernel methods are employed for a renormalization group improved effective potential. We study the evolution of the effective…
Variational and diffusion quantum Monte Carlo methods are employed to investigate the zero-temperature phase diagram of the three-dimensional homogeneous electron gas at very low density. Fermi fluid and body-centered cubic Wigner crystal…
We present semi-analytical solutions for the evolution of both the temperature and chemical potentials for viscous Gubser flow with conserved charges. Such a solution can be especially useful in testing numerical codes intended to simulate…
The kinetic energy is estimated for the ground-state of liquid $^3$He at equilibrium density. The obtained value for this quantity, $10.16\pm0.05$ K/atom at density $0.0163~\mbox{\AA}$, is in agreement with most of the experimental data…
In this paper, we present two multiple scalar auxiliary variable (MSAV)-based, finite element numerical schemes for the Abels-Garcke-Gr{\"u}n (AGG) model, which is a thermodynamically consistent phase field model of two-phase incompressible…
Using path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD) simulation methods, we compute a coherent equation of state (EOS) of nitrogen that spans the liquid, warm dense matter (WDM), and plasma regimes.…
Estimating vibrational entropy is a significant challenge in thermodynamics and statistical mechanics due to its reliance on quantum mechanical properties. This paper introduces a quantum algorithm designed to estimate vibrational entropy…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
We study the mixing time of a recently proposed efficiently implementable Lindbladian designed to prepare the Gibbs states in the setting of weakly interacting fermionic systems. We show that at any temperature, the Lindbladian spectral gap…
In this paper, we consider mathematical modeling and numerical simulation of non-isothermal compressible multi-component diffuse-interface two-phase flows with realistic equations of state. A general model with general reference velocity is…
Recently, we have derived an effective Cahn-Hilliard equation for the phase separation dynamics of active Brownian particles by performing a weakly non-linear analysis of the effective hydrodynamic equations for density and polarization…