Is the pinning of ordinary dislocations in gamma-TiAl intrinsic or extrinsic in nature? A combined atomistic and kinetic Monte Carlo approach

TL;DR

This study combines atomistic simulations and kinetic Monte Carlo methods to investigate whether dislocation pinning in gamma-TiAl is intrinsic or extrinsic, concluding it is primarily due to extrinsic obstacles and cross-slip.

Contribution

It provides a comprehensive atomistic and kinetic modeling approach to determine the extrinsic nature of dislocation pinning in gamma-TiAl.

Findings

Dislocation pinning is not intrinsic, but caused by extrinsic obstacles.

Kink-pair formation energy is approximately 6 eV.

Single kink migration energy is about 0.13 eV.

Abstract

We address the question of the observed pinning of 1/2 <110] ordinary screw dislocations in gamma-TiAl which leads to the characteristic trailing of dipoles in the microstructure. While it has been proposed that these may be variously intrinsic or extrinsic in nature, we are able to rule out the former mechanism. We do this by means of very large scale, three dimensional atomistic simulations using the quantum mechanical bond order potential. We find that the kink-pair formation energy is large: 6eV, while the single kink migration energy is conversely very small: 0.13eV. Using these, and other atomistically derived data, we make kinetic Monte Carlo simulations at realistic time and length scales to simulate dislocation mobility as a function of stress and temperature. In the temperature range of the stress anomaly in gamma-TiAl, we determine whether one or several of the pinning and unzipping processes associated with generation of jogs are observed during our simulations. We conclude that the pinning of ordinary dislocations and anomalous mechanical behaviour in gamma-TiAl must be attributed to a combination of extrinsic obstacles and extensive cross-slip in a crystal containing impurities.