Related papers: Defect energy formalism for CALPHAD thermodynamics…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
We developed a framework for predicting the energies and ground state configurations of native point defects, extrinsic dopants and impurities, and defect complexes across zinc blende-phase Cd/Zn-Te/Se/S compounds, important for CdTe-based…
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
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…
The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. For the first time, infinite basis corrections to binding energies…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
In practical structural design and solid mechanics simulations, material properties inherently exhibit random variations within bounded intervals. However, evaluating mechanical responses under continuous material uncertainty remains a…
The temperature-dependent composition and phase formation during physical vapor deposition (PVD) of Mg-Ca thin films is modelled using a CALPHAD-based approach. Considering the Mg and Ca sublimation fluxes calculated based on the vapor…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
Directed Energy Deposition (DED) processes offer one of the most versatile current techniques to additively manufacture and repair metallic components that have generatively designed complex geometries, and with compositional control. When…
Thermodynamic modeling of pure elements is the foundation of the CALPHAD modeling of engineering materials. Recently, multiple physics-based models have been proposed to describe Gibbs energy of pure elements down to 0 K, extending from…
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
The development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound description of chemical bonds using a KEF is a matter of great…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. The divergence is typically removed by the so-called jellium…
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in…