Related papers: A Thermochemical Database from High-throughput Fir…
Research over the years has shown that the formation of the Fe$_3$Si phase in FINEMET (Fe-Si-Nb-B-Cu) alloys leads to superior soft magnetic properties. In this work, we use a CALPHAD approach to derive Fe-Si phase diagrams to identify the…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
The phase stability of NiAl clusters of nanometer size was studied by using the embedded atom model and Monte Carlo simulation techniques. For temperatures of 500 and 1000 K and for a range of compositions below 70 at.% Al, the equilibrium…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
Nanoalloys (or alloy nanoparticles) are an important class of materials that are promising for their functional properties. However, designing synthesis protocols to control their structure and chemical ordering is rather challenging. Part…
The secondary phase, such as Ni$_3$Al-based $L1_2$ $\gamma^\prime$, is crucially important for precipitation strengthening of superalloys. Composition-structure-property relations provide useful insights for guided alloy design. Here we use…
Prediction of critical temperature $(T_c)$ of a superconductor remains a significant challenge in condensed matter physics. While the BCS theory explains superconductivity in conventional superconductors, there is no framework to predict…
We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N,…
The detection and subsequent characterisation of exoplanets are intimately linked to the characteristics of their host star. Therefore, it is necessary to study the star in detail in order to understand the formation history and…
Results from high-resolution spectral analyses of a selected sample of CH stars are presented. Detailed chemical composition studies of these objects, which could reveal abundance patterns that in turn provide information regarding…
Rational material design by elemental substitution is useful in tailoring materials to have desirable properties. Here we consider three non-equivalent substitutional series based on Co$_2$FeGe, viz; (Co$_{2-\alpha}$Mn$_\alpha$)FeGe,…
Ti$_{1-x-y}$Al$_{x}$Zr$_{y}$N cubic alloys within the 25-70\% Al composition range have high age-hardening capabilities due to metastable phase transition pathways at high temperatures. They are thus ideal candidates for ultra-hard…
We extend our model of chemical evolution that successfully account for the main observables in the solar neighborhood (Alibes, Labay & Canal 2001) to the whole Milky Way halo and disk. We assume an inside-out scenario for the assembling of…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
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…
Ground-based high-resolution spectroscopy has identified various chemical species in the atmospheres of ultra-hot Jupiters, including neutral and ionized metals, providing key insights into planet formation through refractory element…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
High-entropy alloys have shown much interest and unusual materials properties. The stability of equimolar single-phase solid solution of five or more elements is likely to be rare and identifying the existence of such alloys has been very…
Using a first-principles cluster expansion, we shed light on the solid-state phase diagram and structure of the recently discovered high-performance thermoelectrics, Pb-Ag-Sb-Te alloys. The observed nanoscale inhomogeneities are shown to be…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…