211 citations · 705 across the 31 of their papers we have counts for
3 papers · 2 filters
Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb
Susanne Kunzmann, Thomas Hammerschmidt, Gabi Schierning +1
Although Niobium is a well characterized material it still shows some anomalies that are not yet understood. Therefore we revisit its metastable phases using density functional the…
Parameterization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re
Aparna P. A. Subramanyam, Jan Jenke, Alvin Noe Ladines +2
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential…
Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 FeNb Laves phase
Alvin Noe Ladines, Ralf Drautz, Thomas Hammerschmidt
Plastic deformation of the brittle C14-FeNb Laves phase occurs mostly by basal slip due to the complex crystal structure. Here, we compare the barriers for basal slip for the k…