Using a scalar parameter to trace dislocation evolution in atomistic modeling
Journal Article
·
· Computational Materials Science
- ORNL
- Shenyang National Laboratory for Materials Science
A scalar gamma-parameter is proposed from the Nye tensor. Its maximum value occurs along a dislocation line, either straight or curved, when the coordinate system is purposely chosen. This parameter can be easily obtained from the Nye tensor calculated at each atom in atomistic modeling. Using the gamma-parameter, a fully automated approach is developed to determine core atoms and the Burgers vectors of dislocations simultaneously. The approach is validated by revealing the smallest dislocation loop and by tracing the whole formation process of complicated dislocation networks on the fly.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1162087
- Journal Information:
- Computational Materials Science, Vol. 96; ISSN 0927-0256
- 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
Dislocation loop bias and void swelling in irradiated α-iron from mesoscale and atomistic simulations
Characterization and visualization of the lattice misfit associated with dislocation cores
Conference
·
Fri May 23 00:00:00 EDT 1997
·
OSTI ID:1162087
Dislocation loop bias and void swelling in irradiated α-iron from mesoscale and atomistic simulations
Journal Article
·
Sat May 06 00:00:00 EDT 2023
· Communications Materials
·
OSTI ID:1162087
Characterization and visualization of the lattice misfit associated with dislocation cores
Journal Article
·
Tue Mar 01 00:00:00 EST 2005
· Acta Materialia
·
OSTI ID:1162087