A Modified Embedded Atom Method Potential for the Titanium-Oxygen System
The Ti-O interatomic potential created during this study along with the pure Ti and pure O potentials taken from the cited sources. Input files in LAMMPS format. (1.564Kb)
Python script used for fitting the MEAM potential in this study, along with example files for running the script. (5.216Kb)
Joost, William J.
Kuklja, Maija M.
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These data files correspond to our publication listed above. The files included here are: 1) LAMMPS and VASP input files describing the structures specified in the article. 2) LAMMPS and VASP output files describing the calculation results and the output structures. 3) A Python script used in this study to perform a brute force search of the parameter space for the Ti-O MEAM potential. Further details are provided in the article, and in the script. 4) The Ti, O and Ti-O potential files in LAMMPS MEAM format
This item URIhttp://hdl.handle.net/11115/244
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