Evidence from numerical modelling for 3D spreading of [001] screw dislocations in Mg₂SiO₄ forsterite

Abstract

Computer simulations have previously been used to derive the atomic scale properties of the cores of screw dislocations in Mg₂SiO₄ forsterite by direct calculation using parameterized potentials and via the Peierls–Nabarro model using density functional theory. We show that, for the [001] screw dislocation, the parameterized potentials reproduce key features of generalized stacking fault energies when compared to the density functional theory results, but that the predicted structure of the dislocation core differs between direct simulation and the Peierls–Nabarro model. The [001] screw dislocation is shown to exhibit a low-energy non-planar core. It is suggested that for this dislocation to move its core may need to change structure and form a high-energy planar structure similar to that derived from the Peierls–Nabarro model. This could lead to dislocation motion via an unlocking–locking mechanism and explain the common experimental observation of long straight screw dislocation segments in deformed olivine.

Keywords:

• computer modelling
• defect structures
• dislocations
• minerals

Acknowledgements

The authors warmly thank Dr. R. Groger for his help and for allowing use of the ddplot program. AMW acknowledges funding under the NERC Postdoctoral Research Fellowship scheme (NE/E012922/1).