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Title: DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS

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 σ and χ 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.
Authors:
; ;
Publication Date:
OSTI Identifier:
1327155
Report Number(s):
PNNL-SA-120031
AT2030110
DOE Contract Number:
AC05-76RL01830
Resource Type:
Book
Resource Relation:
Related Information: Fusion Reactor Materials Semiannual Progress Report for the Period Ending June 30, 2016, DOE/ER-0313/60, 60:165-171
Publisher:
Oak Ridge National Laboratory, Oak Ridge
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
Fusion Materials; interatomic potentials; tungsten rhenium; Density Functional Theory