Reference data are generated using the ab initio method to fit interatomic potentials for the W-Re system. The reference data include single phases of W and Re, strained structures, slabs, systems containing several concentrations of vacancies, systems containing various types of interstitial defects, melt structures, structures in the s and ? phases, and structures containing several concentrations of solid solutions of Re in bcc W and W in hcp Re. Future work will start the fitting iterations.
Revised: September 23, 2016 |
Published: September 1, 2016
Citation
Setyawan W., G. Nandipati, and R.J. Kurtz. 2016.DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS. In Fusion Reactor Materials Semiannual Progress Report for the Period Ending June 30, 2016, DOE/ER-0313/60. 165-171. Oak Ridge:Oak Ridge National Laboratory.PNNL-SA-120031.