Related papers: Identifying Independent Components and Internal Pr…
A central problem in multicomponent lattice systems is to systematically quantify multi-point ordering. Ordering in such systems is often described in terms of pairs, even though this is not sufficient when three-point and higher-order…
We demonstrate the utility of an unsupervised machine learning tool for the detection of phase transitions in off-lattice systems. We focus on the application of principal component analysis (PCA) to detect the freezing transitions of…
The theory of symmetry indicators has enabled database searches for topological materials in normal conducting phases, which has led to several encyclopedic topological material databases. To date, such a database for topological…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…
The quest towards expansion of the MAX design space has been accelerated with the recent discovery of several solid solution and ordered phases involving at least two MAX end members. Going beyond the nominal MAX compounds enables not only…
Single-phase body-centered cubic (BCC) refractory multi-principal element alloys (RMPEAs) offer potential for developing alloys with exceptional strength. However, the compositional design space is immense. Exhaustively mapping this space…
Agglomeration, adsorption, and extraction in dispersed multiphase systems are ubiquitously encountered in biological systems, energy industry, and medical science. In this work, a novel lattice model is extended to the three-component…
The search for materials with topological properties is an ongoing effort. In this article we propose a systematic statistical method supported by machine learning techniques that is capable of constructing topological models for a generic…
In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using models employing thermodynamic properties,…
The usefulness of semi-analytical thermal models for predicting the connection between process, microstructure and properties in powder bed fusion has been well illustrated in recent years. Such an approach provides the promise of accuracy…
Efficient synthesis recipes are needed both to streamline the manufacturing of complex materials and to accelerate the realization of theoretically predicted materials. Oftentimes the solid-state synthesis of multicomponent oxides is…
Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…
The paper contains an application of the generalized lattice model to multicomponent systems with internal degrees of freedom. The short-range inter-atomic repulsions and smooth long-range parts of the inter-atomic potentials are considered…
The problem of formulating a thermodynamically-consistent finite internal partition function (IPF) in nonideal hydrogen plasma systems is investigated and analyzed within the chemical picture revealing inaccuracies and inconsistencies…
Nonlinear thermoelastic systems play a crucial role in understanding thermal conductivity, stresses, elasticity, and temperature interactions. This research focuses on finding solutions to these systems in their fractional forms, which is a…
We investigate the nonequilibrium stationary states of systems consisting of chemical reactions among molecules of several chemical species. To this end we introduce and develop a stochastic formulation of nonequilibrium thermodynamics of…
Development of thermodynamic induction up to second order gives a dynamical bifurcation for thermodynamic variables and allows for the prediction and detailed explanation of nonequilibrium phase transitions with associated spontaneous…
Considering a broad class of steady-state nonequilibrium systems for which some additive quantities are conserved by the dynamics, we introduce from a statistical approach intensive thermodynamic parameters (ITPs) conjugated to the…
Electrochemical kinetics at electrode-electrolyte interfaces are crucial to understand high-rate behavior of energy storage devices. Phase transformation of electrodes is typically treated under equilibrium thermodynamic conditions, while…
The thermodynamic approach to non-equilibrium dynamics describes the state of macroscopic systems by means of a collection of intensities or intensive variables. The latter are by definition the differentials of the entropy with respect to…