Related papers: Computing ternary liquid phase diagrams: Fe-Cu-Ni
Surface sensitive x-ray scattering techniques with atomic scale resolution are employed to investigate the microscopic structure of the surface of three classes of liquid binary alloys: (i) Surface segregation in partly miscible binary…
A new molecular simulation method for the calculation of vapour-liquid equilibria of mixtures is presented. In this method, the independent thermodynamic variables are temperature and liquid composition. In the first step, one isobaric…
Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmonic reference and require three successive corrections to…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…
The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to…
We investigate a one-dimensional model that shows several properties of water. The model combines the long-range attraction of the van der Waals model with the nearest-neighbor interaction potential by Ben-Naim, which is a step potential…
We study fermions in two dimensions interacting via a long-ranged 1/r potential for small particle separations and a short-ranged 1/r^3 potential for larger separations in comparison to a length scale \xi. We compute the energy of the…
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies…
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the…
From the Ising model and the Lennard-Jones fluid, to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. In spite of the effort of the simulation community the calculation of a large…
We investigate the phase diagram of the three-dimensional Hubbard model at half filling using quantum Monte Carlo (QMC) simulations. The antiferromagnetic Neel temperature T_N is determined from the specific heat maximum in combination with…
We deduce the mixing-demixing phase diagram for binary liquid mixtures in an electric field for various electrode geometries and arbitrary constitutive relation for the dielectric constant. By focusing on the behavior of the liquid-liquid…
We compute the free energy density for gauge theories, with fermions, at high temperature and zero chemical potential. Specifically, we analytically compute the free energy through $O(g^4)$, which requires the evaluation of three-loop…
The Gibbs canonical state, as a maximum entropy density matrix, represents a quantum system in equilibrium with a thermostat. This state plays an essential role in thermodynamics and serves as the initial condition for nonequilibrium…
We explore phase equilbria on the MgO-Fe join as a prototype of lithophile-core interaction in terrestrial planets. Our simulations, based on density functional theory, are based on a two-phase method: fluids of initially pure MgO and Fe…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
Non-classical states are of practical interest in quantum computing and quantum metrology. These states can be detected through their Wigner function negativity in some regions. In this paper, we calculate the ground state of the…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
Due to the compound forming tendency, some of the liquid metal alloys show anomalous behavior in their physical and chemical properties. Near the compound forming concentration, their electrical resistivity is beyond the metallic values and…