Related papers: Solid-Liquid Phase Diagrams for Binary Metallic Al…
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…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
We show how to generalize the Lattice Switch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multi-component system…
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…
Accurate phase diagrams of multicomponent plasmas are required for the modeling of dense stellar plasmas, such as those found in the cores of white dwarf stars and the crusts of neutron stars. Those phase diagrams have been computed using a…
First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning Interatomic Potentials (MLIPs) have drastically improved…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
Over the ages, efforts have been made to use composite design to reinforce metals and alloys in order to increase their strength and modulus. On the other hand, nature herself improves the strength, ductility, stiffness and toughness of…
We present a single-particle Lennard-Jones (L-J) model for CO2 and N2. Simplified L-J models for other small polyatomic molecules can be obtained following the methodology described herein. The phase-coexistence diagrams of single-component…
In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly…
We use Monte Carlo and molecular dynamics simulations to study phase behavior and transport properties in a symmetric binary fluid where particles interact via Lennard-Jones potential. Our results for the critical behavior of collective…
The simplest model for non-congruent phase transition of gas-liquid type was developed in frames of modified model with no associations of a binary ionic mixture (BIM) on a homogeneous compressible ideal background (or non-ideal) electron…
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…
We consider the phase separation in an asymmetrically charged lipid bilayer membrane consisting of neutral and negatively charged lipids that are in contact with in/out ionic solutions having different ionic strengths. The two asymmetric…
Finding appropriate interatomic potentials which can accurately describe the crystal structure of material is one of important topics in material science. In this paper, several interatomic potentials which comprise of Lennard-Jones (LJ)…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
High entropy alloys (HEA) show promise as a new type of high-performance structural material. Their vast degrees of freedom provide for extensive opportunities to design alloys with tailored properties. However, the compositional…