Related papers: Thermodynamic Modeling of Pure Elements from 0 K w…
The software package ESPEI has been developed for efficient evaluation of thermodynamic model parameters within the CALPHAD method. ESPEI uses a linear fitting strategy to parameterize Gibbs energy functions of single phases based on their…
The Nb-Ni system has been remodeled with uncertainty quantification (UQ) by using the presently upgraded software tools of PyCalphad and ESPEI that contain the new capability to model site occupancy of Wyckoff position for the phases of…
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering in complex liquids such as…
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…
Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…
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,…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
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…
Characterizing quantum phases-of-matter at finite-temperature is essential for understanding complex materials and large-scale thermodynamic phenomena. Here, we develop algorithmic protocols for simulating quantum thermodynamics on quantum…
Reliable models of the thermodynamic properties of materials are critical for industrially relevant applications that require a good understanding of equilibrium phase diagrams, thermal and chemical transport, and microstructure evolution.…
Researchers attributed the orderly arranged nanoscale phases observed in many multi-principal element alloys (MPEAs) to spinodal/spinodal-mediated phase transformation pathways. However, spinodal decomposition is not well understood in…
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…
Nuclear quantum effects (NQEs) remain a major challenge for molecular simulations, as rigorous treatment requires imaginary-time path-integral methods with heavy computational overhead. Neglecting NQEs leads to systematic errors in…
Accurate prediction of pure component physiochemical properties is crucial for process integration, multiscale modeling, and optimization. In this work, an enhanced framework for pure component property prediction by using explainable…
We explore the possibilities of applying structure-preserving numerical methods to a plasma hybrid model with kinetic ions and mass-less fluid electrons satisfying the quasi-neutrality relation. The numerical schemes are derived by finite…
Based on simplified one-dimensional steady-state analysis of thermoelectric phenomena and on analogies between thermal and electrical domains, we propose both lumped and distributed parameter electrical models for thermoelectric devices.…
Partial equilibrium approximation (PEA) and quasi-steady-state approximation (QSSA) are two classical methods for reducing complex macroscopic chemical reactions into simple computable ones. Previous studies mainly focus on the accuracy of…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…