| dc.contributor | University of Maryland, College Park, Department of Materials Science & Engineering, College Park, MD 20742-2115, USA | en_US |
| dc.contributor.author | Joost, William J. | |
| dc.contributor.author | Ankem, Sreeramamurthy | |
| dc.contributor.author | Kuklja, Maija M. | |
| dc.contributor.other | wjoost@umd.edu | en_US |
| dc.date.accessioned | 2014-07-15T16:26:37Z | |
| dc.date.accessioned | 2015-09-22T19:21:25Z | |
| dc.date.available | 2014-07-15T16:26:37Z | |
| dc.date.available | 2015-09-22T19:21:25Z | |
| dc.date.issued | 2014-07-15 | |
| dc.identifier.citation | W.J. Joost, S. Ankem, M.M. Kuklja
"A modified embedded atom method potential for the titanium-oxygen system"
Modelling and Simulation in Materials Science and Engineering
Vol. 23, pp. 015006 (2015)
doi:10.1088/0965-0393/23/1/015006 | English |
| dc.identifier.uri | http://hdl.handle.net/11115/244 | |
| dc.description.abstract | 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 | en_US |
| dc.description.sponsorship | We appreciate access to and use of resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
We also appreciate access to and use of the Deepthought High Performance Computing Cluster managed by the Division of Information Technology at the University of Maryland. | en_US |
| dc.relation.isbasedon | 1] Y.-M. Kim, B.-J. Lee, and M. Baskes, “Modified embedded-atom method interatomic potentials for Ti and Zr,” Phys. Rev. B, vol. 74, no. 1, p. 014101, 2006.
2] M. Baskes, “Modified embedded atom method calculations of interfaces,” 1996. http://www.osti.gov/scitech/biblio/224267
3] H. H. Wu and D. R. Trinkle, “Direct diffusion through interpenetrating networks: Oxygen in titanium,” Phys. Rev. Lett., vol. 107, no. 4, p. 045504, 2011. | en_US |
| dc.rights | An error occurred on the license name. | * |
| dc.rights.uri | An error occurred getting the license - uri. | * |
| dc.subject | Titanium | en_US |
| dc.subject | Oxygen | en_US |
| dc.subject | Embedded Atom Method | en_US |
| dc.subject | Interatomic Potential | en_US |
| dc.title | A Modified Embedded Atom Method Potential for the Titanium-Oxygen System | en_US |
| dc.type | Data file | en_US |
| dc.type | Macro/Script | en_US |
