相关论文: Identifying Independent Components and Internal Pr…

Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…

Stochastic thermodynamics is formulated under the assumption of perfect knowledge of all thermodynamic parameters. However, in any real-world experiment, there is non-zero uncertainty about the precise value of temperatures, chemical…

The current understanding of finite temperature phase transitions in QCD is reviewed. A critical discussion of refined phase transition criteria in numerical lattice simulations and of analytical tools going beyond the mean-field level in…

This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…

Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…

The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…

We present a computational framework for the simulations of powder-bed fusion of metallic alloys, which combines: (1) CalPhaD calculations of temperature-dependent alloy properties and phase diagrams, (2) macroscale finite element (FE)…

Motivated by recent experiments, the isotropic-nematic phase transition in chromonic liquid crystals is studied. As temperature decreases, nematic nuclei nucleate, grow, and coalesce, giving rise to tactoid microstructures in an isotropic…

This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…

Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…

New refractory alloys are being continuously designed and characterised for applications requiring good high-temperature mechanical properties and stability. Computational design from atomistic simulations is limited by interatomic…

We study the thermodynamic behavior of nonpolar liquid mixtures in the vicinity of curved charged objects, such as electrodes or charged colloids. For small enough charge on the object, or equivalently, small potential, the…

Defects in the atomic lattice of solids are sometimes desired. For example, atomic vacancies, single ones or more elaborated defective structures, can generate localized magnetic moments in a non magnetic crystalline lattice. Increasing…

The rapid progress in precisely designing the surface decoration of patchy colloidal particles offers a new, yet unexperienced freedom to create building entities for larger, more complex structures in soft matter systems. However, it is…

Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…

In the real world, one almost never knows the parameters of a thermodynamic process to infinite precision. Reflecting this, here we investigate how to extend stochastic thermodynamics to systems with uncertain parameters, including…

We show how the stability conditions for a system of interacting fermions that conventionally involve variations of thermodynamic potentials can be rewritten in terms of one- and two-particle correlators. We illustrate the applicability of…

The zero-temperature phase diagrams of imbalanced fermions in 3D optical lattices are investigated to evaluate the validity of the Fermi-Hubbard model. It is found that depending on the filling factor, s-wave scattering strength and lattice…

Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…

Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…