Two-dimensional (2D) inorganic transition metal boride nanosheets are emerging as promising post-graphene materials in energy research due to their unique properties. State-of-the-art processing strategies are based on chemical etching of...

We assess the concept of alchemical transformations for predicting how a further and not-tested change in composition would change materials properties. This might help to guide ab initio calculations through multidimensional property-composition spaces. Equilibrium volumes, bulk moduli, and relative lattice stability of fcc and bcc 4d transition metals Zr, Nb, Mo, Tc, Ru, Rh, Pd, and Ag are calculated using density functional theory. Alchemical derivatives predict qualitative trends in lattice stability while equilibrium volumes and bulk moduli are predicted with less than 9% and 28% deviation, respectively. Predicted changes in equilibrium volume and bulk moduli for binary and ternary mixtures of Rh-Pd-Ag are in qualitative agreement even for predicted bulk modulus changes as large as +100% or −50%. Based on these results, it is suggested that alchemical transformations could be meaningful for enhanced sampling in the context of virtual high-throughput materials screening projects. C 2016 AIP Publishing LLC. [http://dx

MoAlB is a potential candidate for high-temperature application since a dense, adherent alumina scale is formed. While, based on X-ray diffraction investigations, the formation of phase pure orthorhombic MoAlB coatings is observed, energy dispersive X-ray spectroscopy carried out in a scanning transmission electron microscope reveals the presence of Al-rich and O-rich regions within the MoAlB matrix. The oxidation kinetics of coatings and bulk is similar to the scale thickness formed on the MoAlB coating after oxidation at 1200 °C for 30 min is similar to the one extrapolated for bulk MoAlB. Furthermore, the oxidation kinetics of MoAlB coatings is significantly lower than the one reported for bulk Ti2AlC. Finally, the elastic properties measured for the as-deposited coatings are consistent ab initio predictions.

Atomic scale characterization reveals various defects in a MoAlB (MAB) phase thin film grown by DC sputtering at a synthesis temperature of 700 °C.

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