Related papers: Identifying Independent Components and Internal Pr…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf,…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
The problem of the calculation of equilibrium thermodynamic properties and the establishment of statistical-thermodynamically-consistent finite bound-state partition functions in nonideal multi-component plasma systems is revised within the…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…
We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a wide range of conditions. The framework is uniquely…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
The phase-field method has been established as a de facto standard for simulating the microstructural evolution of materials. In quantitative modeling the assessment and compilation of thermodynamic/kinetic data is largely dominated by the…
At low temperature a thermodynamic system undergoes a phase transition when a physical parameter passes through a singularity point of the free energy, corresponding to formation of a new order. At high temperature the thermal fluctuations…
High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero.…
The paper contains a development of the previously proposed generalized lattice model (GLM). In contrast to usual lattice models, the difference of the specific atomic volumes of the components is taken in account in GLM. In addition to…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Accelerated cooling is a key technology in producing thermomechanically controlled processed (TMCP) steel plates. In a TMCP process hot plates are subjected to a strong cooling what results in a complex microstructure leading to increased…
Designing complex concentrated alloys (CCA), also known as high entropy alloys (HEA), requires reliable and accessible thermodynamic predictions due to vast space of possible compositions. Numerous semiempirical parameters have been…
For the system with inhomogeneous distribution of macroscopic parameters we obtain thermodynamic relation which depends on the spatial point (coordinate). In our approach, to obtain such a relation we use the basic ideas of the method of…