Abstract

A first-principles computational scheme was applied for studying edge and screw dislocations in non-elemental systems for the first time. For the case of TiN as a model system, we established the preferred slip systems for edge and screw dislocations, with a Burgers vector of a/2〈11¯0〉 on the {001}, {110} and {111} slip planes. The simulations adopted periodically repeating triclinic supercells containing a dipole of dislocations arranged such that periodicity can be maintained without imposition of large spurious elastic stresses. It was determined that the Peierls stress is the smallest for slip along the {110} plane, and largest for slip along the {001} plane, for both edge and screw dislocations. The dislocation core structures and the Peierls stress results are discussed and compared to those in a purely ionic MgO system.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.