Related papers: A Thermochemical Database from High-throughput Fir…
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,…
In this work we present an experimental study of structure and phase stability in ternary Cu-Sn-In alloys around 55 at.% Cu in the temperature range 100^{\circ}C < T < 550^{\circ}C. We have followed in real-time the sequence of phase…
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…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
We have previously reported on chemical abundance trends with evolutionary state in the globular cluster NGC 6397 discovered in analyses of spectra taken with FLAMES at the VLT. Here, we reinvestigate the FLAMES-UVES sample of 18 stars,…
We investigate molecular evolution from a molecular cloud core to a first hydrostatic core in three spatial dimensions. We perform a radiation hydrodynamic simulation in order to trace fluid parcels, in which molecular evolution is…
We report investigation of structural phase transitions in technologically important material sodium niobate as a function of temperature on heating over 300-1075 K. Our high resolution powder neutron diffraction data show variety of…
Studies on high-entropy alloy (HEA) superconductors have recently been increasing, particularly in the fields of materials science and condensed matter physics. To contribute to research on new HEA-type superconductors, in our study we…
High entropy alloys (HEAs) are promising magnetocaloric materials with tunable operating temperature conditions using compositional modifications. Here, we combine experiments and first principles based spin modelling to engineer…
An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually…
Magnetocaloric materials have received significant attention of research community as they can minimize the use of harmful gases (CFCs, HFCs) and render eco-friendly refrigeration. Heusler alloys (Ni2MnGa) are known for their magnetocaloric…
In this work, we present NENCI-2021, a benchmark database of approximately $8,000$ non-equilibrium non-covalent interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet…
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configurations for different lattices in the whole Al-Li-Cu system…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa. HEX aims to…