Related papers: Computing ternary liquid phase diagrams: Fe-Cu-Ni
A recently introduced particle-based model for fluid dynamics with continuous velocities is generalized to model immiscible binary mixtures. Excluded volume interactions between the two components are modeled by stochastic multiparticle…
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we…
Fluid phase behavior of charge-stabilized colloidal suspensions is explored by applying a new variant of the Gibbs ensemble Monte Carlo simulation method to a coarse-grained one-component model with implicit microions and solvent. The…
We present a numerical study on non-Fermi liquid behaviour of a three dimensional system. The Hubbard model in a cubic lattice is simulated by the dynamical cluster approximation, in particular the quasi-particle weight is calculated at…
The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
We propose a numerical technique to compute the equilibrium free energy of glasses that cannot be prepared quasi-reversibly. For such systems, standard techniques for estimating the free energy by extrapolation, cannot be used. Instead, we…
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…
Modern materials are often synthesized or operated in complex chemical environments, where there can be numerous elemental species, competing phases, and reaction pathways. When analyzing reactions using the Gibbs free energy, which has a…
A novel thermodynamic integration (TI) scheme is presented to compute the crystal-liquid interfacial free energy ($\gamma_{\rm cl}$) from molecular dynamics simulation. The scheme is applied to a Lennard-Jones system. By using extremely…
Novel wide-band-gap semiconductors are needed for next-generation power electronic but there is a gap between a promising material and a functional device. Finding stable contacts is one of the major challenges, which is currently dealt…
Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computational modeling plays an increasingly important role in this…
While several studies confirmed that machine-learned potentials (MLPs) can provide accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently constructing a full phase diagram of multi-component systems…
A rigorous free energy model for ternary fluid flows with density ratio up to of order $O(10^3)$ is presented and implemented using the entropic lattice Boltzmann scheme. The model is thermodynamically consistent and allows a broad range of…
Controversy exists regarding the possible existence of a transition between the liquid and glassy states of water. Here we use experimental measurements of the entropy, specific heat, and enthalpy of both liquid and glassy water to…
In this paper, we investigate numerical methods for solving Nickel-based phase field system related to free energy, including the elastic energy and logarithmic type functionals. To address the challenge posed by the particular free energy…
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…
We calculate the quantum Renyi entropy in a phase space representation for either fermions or bosons. This can also be used to calculate purity and fidelity, or the entanglement between two systems. We show that it is possible to calculate…
We computationally study the spontaneous phase separation of ternary fluid mixtures using the lattice Boltzmann method, both when all the surface tensions are equal and when they have different values. Previous theoretical works typically…