Related papers: Computing ternary liquid phase diagrams: Fe-Cu-Ni
A two-component system of penetrable particles interacting via a gaussian core potential is considered, which may serve as a crude model for binary polymer solutions. The pair structure and thermodynamic properties are calculated within the…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
The existence of the miscibility gap in the Cu-Ni system has been an issue in both computational and experimental discussions for half a century [Chakrabarti et al., Phase diagrams of binary nickel alloys, ASM, 1991]. Here we propose a new…
The enthalpy of mixing in the liquid phase is a thermodynamic property reflecting interactions between elements that is key to predict phase transformations. Widely used models exist to predict it, but they have never been systematically…
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…
We theoretically investigate superfluidity in a strongly interacting Fermi gas confined to two dimensions at finite temperature. Using a Gaussian pair fluctuation theory in the superfluid phase, we calculate the superfluid density and…
We present a guide to compute the phase-boundaries of classical systems using a dynamic Clausius-Clapeyron integration (dCCI) method within the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. The advantage of the…
In this paper a generalization of the Cahn-Hilliard theory of binary liquids is presented for multi-component incompressible liquid mixtures. First, a thermodynamically consistent convection-diffusion type dynamics is derived on the basis…
The thermodynamic properties of {\alpha}-Al and other phases (GP zones, {\theta}'', {\theta}' and {\theta}) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion formalism in combination with…
We propose and use a novel, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this new method to simulate a standard model of a glass forming binary mixture above and below the…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
. This study is devoted in the search of a model describing the best possible liquid and solid phases of the systems Cd-Te, Hg-Te, and Cd-Hg-Te. For the liquid phases, we used the model of Sub-regular Associated Solution (S.A.S).…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
Fermi liquid theory is used to generate the Ginzburg-Landau free energy functionals for unconventional superconductors belonging to various representations. The parameters defining the GL functional depend on Fermi surface anisotropy,…
The numerical computation of chemical potential in dense, non-homogeneous fluids is a key problem in the study of confined fluids thermodynamics. To this day several methods have been proposed, however there is still need for a robust…
We developed a machine learning interatomic potential (MLIP) for Ge-rich GeSbTe alloys of interest for applications in phase change memories embedded in microcontrollers. The MLIP was generated by fitting with a neural network method a…
We extend a semi-analytical model that includes the finite nuclear thickness to calculate the energy density $\epsilon(t)$ and conserved-charge densities including the net-baryon density $n_{\rm _B}(t)$ produced at mid-spacetime-rapidity in…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…