相关论文: Identifying Independent Components and Internal Pr…
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 calculate the parameters of the recently-derived many-channel Hubbard model that is predicted to describe ultracold nonreactive molecules in an optical lattice, going beyond the approximations used in Do\c{c}aj \textit{et al.}~[Phys.…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
The possible presence of amorphous and heterogeneous phases in the inner crust of a neutron star is expected to reduce the electrical conductivity of the crust, with potentially important consequences on the magneto-thermal evolution of the…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…
A fast and efficient numerical-analytical approach is proposed for description of complex behaviour in non-equilibrium ensembles in the BBGKY framework. We construct the multiscale representation for hierarchy of partition functions by…
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples are mineral solid solutions, synthetic non-stoichiometric…
The selection of an equilibrium state by maximising the entropy of a system, subject to certain constraints, is often powerfully motivated as an exercise in logical inference, a procedure where conclusions are reached on the basis of…
Some lattice models having two conservation laws may display an equilibrium phase transition from a homogeneous (positive temperature - PT) to a condensed (negative temperature) phase, where a finite fraction of the energy is localized in a…
The non-cooperative eutectoid transformation relies on the presence of pre-existing cementite particles in the parent austenitic phase and yields a product, popularly known as the divorced eutectoid. In isothermal conditions, two of the…
Materials undergoing both phase separation and chemical reactions (defined here as all processes that change particle type or number) form an important class of non-equilibrium systems. Examples range from suspensions of self-propelled…
Many molecular theories of nematic liquid crystals consider the constituent molecules as cylindrically symmetric. In many cases, this approximation may be useful. However the molecules of real nematics have lower symmetry. Therefore a…
The formation and dynamics of a wide variety of binary two-dimensional ordered structures and superlattices are investigated through a phase field crystal model with sublattice ordering. Various types of binary ordered phases, the phase…
The free energy model can extend the Lattice Boltzmann method to multiphase systems. However, there is a lack of models capable of simulating multicomponent multiphase fluids with partial miscibility. In addition, existing models cannot be…
Multiscale modelling is a new paradigm that has emerged in recent times to study the well-known problem of the process-structure-property relationship in the area of materials science and engineering. For obtaining the desired performance…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
Phase separation routinely occurs in both living and synthetic systems. These phases are often complex and distinguished by features including crystallinity, nematic order, and a host of other nonconserved order parameters. For systems at…
The ordering of particles in the drying process of a colloidal suspension is crucial in determining the properties of the resulting film. For example, microscopic inhomogeneities can lead to the formation of cracks and defects that can…
Thermodynamic bulk phase diagrams have become the roadmap used by researchers to identify alloy compositions and process conditions that result in novel materials with tailored microstructures. Recent experimental studies show that changes…