Related papers: A Thermochemical Database from High-throughput Fir…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
The grain boundary (GB) microchemistry and precipitation behaviour in high-strength Al-Zn-Mg-Cu alloys has an important influence on their mechanical and electrochemical properties. Simulation of the GB segregation, precipitation, and…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
Precipitation during high temperature aging of Al-Cu alloys is analyzed by means of the integration of classical nucleation theory and phase-field simulations into a multiscale modelling approach based on well-established thermodynamics…
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
LPBF of Al alloys is associated with numerous challenges when compared to other commonly used alloys due to their higher reflectivity and thermal conductivity. In this work, processing diagrams, temperature prediction models, XCT, and…
Low-temperature alloys are important for a wide spectrum of modern technologies ranging from liquid hydrogen, and superconductivity to quantum technology. These applications push the limit of material performance into extreme coldness,…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…
The CHIANTI atomic database provides sets of assessed data used for simulating spectral observations of astrophysical plasmas. This article describes updates that will be released as version~10.1 of the database. A key component of CHIANTI…
Identifying single phase, high-entropy systems has been a prominent research focus of materials engineering over the past decade. The considerable effort in computational modeling and experimental verification has yielded several methods…
Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we…
Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to discover new semiconducting materials. The screening is…
Time-differential perturbed angular correlation (TDPAC) measurements have been carried out in stoichiometric ZrNi$_3$ and HfNi$_3$ intermetallic compounds using $^{181}$Ta probe in the temperature range 77-1073 K considering the immense…
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal…
Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
Plasmonic near-field transducers (NFTs) play a key role in administering nanoscale heating for a number of applications ranging from medical devices to next generation data processing technology. We present a novel multi-scale approach,…