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Strain-Induced Variant Selection in Heterogeneous Nucleation of α-Ti at Screw Dislocations in β-Ti

Citation

Poschmann, Max; Lin, Joseph; Winter, Ian; Chrzan, Daryl (2017), Strain-Induced Variant Selection in Heterogeneous Nucleation of α-Ti at Screw Dislocations in β-Ti, v6, UC Berkeley Dash, Dataset, https://doi.org/10.6078/D1QS94

Abstract

Molecular dynamics trajectories collected and documented for the manuscript of the same title. Starting point for trajectories is bcc supercell containing two <111> screw dislocations. The temperature is held at 1225 K or 1250 K (below the β/α transition temperature for this potential) so hcp nuclei form and grow until the majority of the supercell has transformed. These nuclei can be observed forming at the dislocations. Recommended visualization tool is OVITO with polyhedral template matching modification.

Methods

These are trajectory files generated using the LAMMPS software package. The titanium potential is that of Hennig et al.. The simulation is run using a Verlet integrator and NPH ensemble with Langevin thermostat added (thus dynamics are in NPT conditions).

Usage Notes

The authors recommend the OVITO software for visualization. Common neighbor analysis should allow easy identification of the dislocations and regions of bcc and hcp phases.

Funding

U.S. Office of Naval Research, Award: N00014-16-1-2304

Department of Energy Basic Energy Science, Award: EDCBEE