First-principles prediction of stable phases in the MgRhBH system


Chem. Met. Alloys 10 (2017) 99-105


V.I. Ivaschenko, I.Yu. Zavaliy, P.E.A. Turchi, N.R. Medukh, Yu.V. Verbovytskyy


A first-principles investigation of plausible structures of the MgRhBH system was carried out. The initial crystal structures of the MgRhBH phases obtained by filling the voids in the Ti2Ni structure type by boron or/and hydrogen atoms, were subsequently optimized. The optimum crystal structures were determined on the basis of an analysis of formation energies and densities of electronic states. The stable phases were predicted to be those in which the boron atoms form B@Rh4 units, and the hydrogen atoms form H@RhMg3 and H@Rh4 units. Plausible origins of the stability of the MgRhBH structures are discussed.



Reduced rhombohedral cell for Mg16Rh8H02H14H28H32.



First-principles calculations / Crystal structure / Electronic state / Intermetallics / Hydride