36 citations · 77 across the 8 of their papers we have counts for
7 papers · 1 filter
Calculation of dislocation positions and curved transition pathways in BCC crystals from atomic displacements
R. Gröger
The thermodynamic description of dislocation glide in crystals depends crucially on the shape of the Peierls barrier that the dislocation has to overcome when moving in the lattice…
Which stresses affect the glide of screw dislocations in bcc metals?
R. Gröger
By direct application of stress in molecular statics calculations we identify the stress components that affect the glide of 1/2<111> screw dislocations in bcc tungsten. These resu…
On the importance of constrained atomic relaxations in the Nudged Elastic Band calculations of the Peierls barriers of dislocations
R. Gröger, V. Vitek
We demonstrate that the straightforward application of the Nudged Elastic Band (NEB) method does not determine the correct Peierls barrier of 1/2<111> screw dislocations in BCC met…
Influence of dislocations on the spatial variation of microstructure in martensites
R. Gröger, T. Lookman
The continuum theory of dislocations, as developed predominantly by Kröner and Kosevich, views each dislocation as a source of incompatibility of strains. We show that this concept…
On the incompatibility of strains and its application to mesoscopic studies of plasticity
R. Gröger, T. Lookman, A. Saxena
Structural transitions are invariably affected by lattice distortions. If the body is to remain crack-free, the strain field cannot be arbitrary but has to satisfy the Saint-Venant…
Atomistic studies of transformation pathways and energetics in plutonium
R. Gröger, T. Lookman, A. Saxena
One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crys…