Related papers: Ordered C vacancies in titanium carbides: a correl…
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals titanium and aluminium and report the results of…
We have created an innovative natural thermostat algorithm to mimic the direct impact of temperature on interatomic distances in both a perfect crystal and a system containing a vacancy. Unlike previous research, our findings demonstrate…
Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
Climate change motivates the search for non-carbon-emitting energy generation and storage solutions. Metal hydrides show promising characteristics for this purpose. They can be further stabilized by tailoring the negative pressure of…
Cerium oxide (ceria, CeO2) is one of the most promising mixed ionic and electronic conducting materials. Previous atomistic analysis has covered widely the effects of substitution on oxygen vacancy migration. However, an in-depth analysis…
We show that in mixed-valence 3d transition metal oxides undergoing a structural transition, the low temperature phase results from an effective ordering of the charge. This arrangement and the quantitative evaluation of the atomic charges…
Recently, competing electronic instabilities, including superconductivity and density-wave-like order, have been discovered in vanadium-based kagome metals AV3Sb5 (A = K, Rb, Cs) with a nontrivial band topology. This finding stimulates wide…
Fabrication of new types of superconductors with novel physical properties has always been a major thread in the research of superconducting materials. An example is the enormous interests generated by the cascade of correlated topological…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
Ordered intermetallics are long believed to be the final products of the aging of U-Nb solid solutions at low temperatures, a crucial property for the practical applications of this alloy in engineering and industry. However, such…
Elemental abundances, which are often depleted with respect to the solar values, are important input parameters for kinetic models of interstellar chemistry. In particular, the amount of carbon relative to oxygen is known to have a strong…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
Recent experiments discovered an order-disorder transition occuring at low temperatures in large unit 1/1 cell cubic approximants of the stable Cd-based binary alloy quasicrystals. The transition is related to correlations among…
We present high-resolution capacitance dilatometry studies from 5 - 500 K of untwinned YBa2Cu3Ox (Y123) single crystals for x ~ 6.95 and x = 7.0. Large contributions to the thermal expansivities due to O-ordering are found for x ~ 6.95,…
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…
Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy X$-$ray diffraction, single-crystal X$-$ray diffraction, and density-functional theory based electronic-structure methods that address disorder and…
3D titanium carbonitrides TiCxNy possess excellent physical, chemical, and mechanical properties, attractive for various industrial applications. Most recently, the uncommon nano-sized layers of 2D-like titanium carbonitrides were…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…