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Although Niobium is a well characterized material it still shows someanomalies that are not yet understood. Therefore we revisit its metastablephases using density functional theory. First, we systematically compareenergies and ground state volumes of chosen crystal structures and discusspossible transition paths to the bcc ground state structure and the energylandscape for tetragonal distortions. Furthermore, we discuss their stabilityby means of their phonon spectra and vibronic free energies. Second we analyzethe impact of tantalum impurities on phase stability. Surprisingly we find newaspects of the energy landscape of the material which have been overlooked sofar: A new local energy minimum on the bcc to omega transition path, a flatenergy landscape with respect to uniaxial strain along [111] and a considerablestabilization of the sigma phase by Ta substitution.

Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb