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Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substitiuted Nb
- Date: 27.03.2023
- Place: DPG Spring Meeting of the Condensed Matter Section 2023, TU Dresden, Germany
Although Niobium (Nb) is a well studied transition metal, it exhibits anomalies such as type II superconductivity and unusual instabilities under pressure. Furthermore a martensitic phase transition has been reported  which is still under debate and raises questions concerning its origin. The present work attempts to approach these previously unexplained observations in a multifaceted manner. We address these questions to investigate metastable phases, their instability against deformation and potential transition paths to the bcc ground state. Additionally, the influence of Tantalum (Ta) contamination on possible martensitic transitions and the lattice dynamics are under investigation.
 R. Bollinger et al., Phys. Rev. Lett. 107, 075503 (2011)