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Heterogeneous Nucleation of α-Ti at Dislocations in β-Ti


Poschmann, Max; Lin, Joseph; Winter, Ian; Chrzan, Daryl (2017), Heterogeneous Nucleation of α-Ti at Dislocations in β-Ti, v4, Dataset, https://doi.org/10.6078/D1QS94


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 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.


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.


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

Department of Energy Basic Energy Science, Award: EDCBEE