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Compounds with distorted perovskite structure of the 4-f and 3-d transition metals with the common formula LnTO3 (where Ln is rare-earth element, T is an element from the Fe group) are the most multifold binary oxides of these two groups…
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…
Elpasolite is the predominant quaternary crystal structure (AlNaK$_2$F$_6$ prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning model to calculate density functional theory quality formation…
In actinide systems, the 5f electrons experience a uniquely delicate balance of effects and interactions having similar energy scales, which are often difficult to properly disentangle. This interplay of factors such as the dual nature of…
Predicting the glass-forming ability (GFA) of chemical compositions remains a fundamental challenge in materials science, especially for oxide glasses with broad compositional diversity. Traditional empirical and thermodynamic approaches…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
The combination of the configuration interaction method and all-order single-double coupled-cluster technique is used to calculate excitation energies, ionization potentials and static dipole polarizabilities of superheavy elements…
Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating.…
The parameters Phi and N of Miedema are quoted precise to the second decimal place and are considered very accurate after adjustment in their values to correctly predict the signs of the heats of formation of more than 500 metallic binary…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
Even though the electromagnetic counterpart AT2017gfo to the binary neutron star merger GW170817 is powered by the radioactive decay of r-process nuclei, only few tentative identifications of light r-process elements have been made so far.…
Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus inherently difficult and limited. Half of the…
A catalog compiling the parameters of 346 open clusters, including their metallicities, positions, ages, and velocities has been composed. The elements of the Galactic orbits for 272 of the clusters have been calculated. Spectroscopic…
When searching for novel inorganic materials, limiting the combination of constituent elements can greatly improve the search efficiency. In this study, we used machine learning to predict elemental combinations with high reactivity for…
Actinide and lanthanide-based materials display exotic properties that originate from the presence of itinerant or localized f-electrons and include unconventional superconductivity and magnetism, hidden order; and heavy fermion behavior.…
It has been known that even though two elemental metals, $X$ and $Y$, are immiscible, they can form alloys on surfaces of other metal $Z$. In order to understand such surface alloying of immiscible metals, we study the energetic stability…
High entropy materials, which include high entropy alloys, carbides, and borides, are a topic of substantial research interest due to the possibility of a large number of new material compositions that could fill gaps in application needs.…
When pristine material surfaces are exposed to air, highly reactive broken bonds can promote the formation of surface oxides with structures and properties differing greatly from bulk. Determination of the oxide structure, however, is often…
Methane (CH4) formation from photocatalytic carbon dioxide (CO2) conversion in water is currently of interest because methane is a fuel, and it can also be transformed into other useful hydrocarbons. However, achieving high selectivity to…
Elements in the range 37 < Z < 47 provide key information on their formation process. Several studies have shown that some of these elements are formed by an r-process, that differs from the main r-process creating europium. Through a…