211 citations · 1.1k across the 47 of their papers we have counts for
6 papers · 1 filter
Kinetic Monte Carlo simulations of vacancy diffusion in non-dilute Ni-X (X=Re,W,Ta) alloys
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
The mobility of vacancies in alloys may limit dislocation climb. Using a combined density functional theory and kinetic Monte Carlo approach we investigate vacancy diffusion in Ni-…
First principles characterization of reversible martensitic transformations
Alberto Ferrari, Davide G. Sangiovanni, Jutta Rogal +1
Reversible martensitic transformations (MTs) are the origin of many fascinating phenomena, including the famous shape memory effect. In this work, we present a fully ab initio proc…
Electronic structure based descriptor for characterizing local atomic environments
Jan Jenke, Aparna P. A. Subramanyam, Marc Densow +3
A quantitative descriptor of local atomic environments is often required for the analysis of atomistic data. Descriptors of the local atomic environment ideally provide physically…
{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials
Johannes J. Möller, Matous Mrovec, Ivan Bleskov +6
Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfor…
Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys
Alberto Ferrari, Alexander Paulsen, Jan Frenzel +3
Ti-Ta-X (X = Al, Sn, Zr) compounds are emerging candidates as high-temperature shape memory alloys (HTSMAs). The stability of the one-way shape memory effect (1WE), the exploitable…
BOPfox program for tight-binding and analytic bond-order potential calculations
T. Hammerschmidt, B. Seiser, M. E. Ford +11
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs i…