SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 12: Poster I
MM 12.8: Poster
Montag, 27. März 2023, 18:15–20:00, P2/OG1+2
A systematic investigation of metastable phases in Niobium using density-functional theory — •Susanne Kunzmann1, Gabi Schierning1, and Anna Grünebohm2 — 1Universität Bielefeld, Germany — 2Ruhr-Universität Bochum
Although Niobium is a well studied transition metal, it exhibits anomalies such as type II superconductivity, unusual instabilities under pressure. Furthermore a martensitic phase transition has been reported, which is still under debate and raises questions concerning the source.
The present work attempts to approach these previously unexplained observations in a multifaceted manner. Using density functional theory we investigate low energy metastable phases, their instability against deformation and potential transition paths to bcc ground state for selected phases and the influence of Tantalum contamination. We find both A15 and Pnma phases to be potential candidates for distorted Niobium, as they are low in energy and we discuss a simple transition path with a low energy barrier for the latter.