Nudged Elastic Band Simulations of Kink Pairs in Tungsten
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Atomistic techniques have been used to calculate energy barriers for dislocation motion that control the strength (yield stress and flow stress) of the material. In particular, the calculations focus on the change in enthalpy as a straight dislocation moves through the crystal lattice (the Peierls barrier) and kink pair formation enthalpy that controls the thermally activated double-kink mechanism important at low to moderate stresses. A novel means of assessing kink widths within atomistic simulations is introduced.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1179425
- Report Number(s):
- LLNL-TR-666244
- Country of Publication:
- United States
- Language:
- English
Similar Records
Accurate atomistic simulations of the Peierls barrier and kink-pair formation energy for {lt}111{gt} screw dislocations in bcc-Mo
Coupling 2D atomistic information to 3D kink-pair enthalpy models of screw dislocations in bcc metals
THEORY OF DISLOCATION MOBILITY IN PURE SLIP
Conference
·
Fri May 23 00:00:00 EDT 1997
·
OSTI ID:1179425
Coupling 2D atomistic information to 3D kink-pair enthalpy models of screw dislocations in bcc metals
Journal Article
·
Tue Oct 15 00:00:00 EDT 2019
· Physical Review Materials
·
OSTI ID:1179425
+2 more
THEORY OF DISLOCATION MOBILITY IN PURE SLIP
Technical Report
·
Sun Jan 01 00:00:00 EST 1961
·
OSTI ID:1179425