Related papers: Automating First-Principles Phase Diagram Calculat…

Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…

The phase diagram of strong interactions in nature at finite temperature and chemical potential remains largely unexplored theoretically due to inadequacy of Monte-Carlo-based computational techniques in overcoming a sign problem. Quantum…

Thermodynamic and flash equilibrium calculations are the cornerstones of simulation process calculations. The iterative approach, a widely used nonlinear problem-solving technique, relies on derivative calculations throughout the procedure…

The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make…

In urgent decision making applications, ensemble simulations are an important way to determine different outcome scenarios based on currently available data. In this paper, we will analyze the output of ensemble simulations by considering…

A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…

Pourbaix diagrams have long been an essential tool for determining the phase stability of solids and their associated ionic species under electrochemical conditions. In recent years, Pourbaix diagrams have been used for applications ranging…

This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…

Phase field simulations play a key role in the understanding of microstructure evolution in additive manufacturing. However, they have been found extremely computationally expensive. One of the reasons is the small time step requirement to…

Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…

We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to…

We have developed a method to improve the doping computation efficiency, this method is based on first principles calculations and cluster expansion. First principles codes produce highly accurate total energies and optimized geometries for…

We develop an approach to apply Wang-Landau algorithm to multicomponent alloys in semi-grand-canonical ensemble. Although the Wang-Landau algorithm has great advantages over conventional sampling methods, there are few applications to…

We present a new method for investigating first-order phase transitions using Monte Carlo simulations. It relies on the multiple-histogram method and uses solely histograms of individual phases. In addition, we extend the method to include…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting phase stability may still be limited. In contrast, cluster…

Knowledge of phase diagrams is essential for material design as it helps in understanding microstructure evolution during processing. The determination of phase diagrams is thus one of the central tasks in materials science. When exploring…

In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and…

At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…

In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…