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Title: DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS

Abstract

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:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
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
Country of Publication:
United States
Language:
English
Subject:
Fusion Materials; interatomic potentials; tungsten rhenium; Density Functional Theory

Citation Formats

Setyawan, Wahyu, Nandipati, Giridhar, and Kurtz, Richard J. DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS. United States: N. p., 2016. Web.
Setyawan, Wahyu, Nandipati, Giridhar, & Kurtz, Richard J. DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS. United States.
Setyawan, Wahyu, Nandipati, Giridhar, and Kurtz, Richard J. 2016. "DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS". United States. doi:.
@article{osti_1327155,
title = {DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS},
author = {Setyawan, Wahyu and Nandipati, Giridhar and Kurtz, Richard J.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2016,
month = 9
}

Book:
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  • An analytic procedure for inverting ab initio cohesive energy vs. volume curves to obtain a parameter-free interatomic potential is presented. The procedure determines the radial functions in a cluster potential, assuming an angular dependence. The method is a nonlinear generalization of the ab initio pair potential formula of Carlsson, Gelatt and Ehrenreich to higher orders of cluster expansion. The authors demonstrate the method by deriving an ab initio cluster potential for silicon with the Stillinger-Weber angular dependence. A novel property of the potential is that bond-bending forces are not monotonic in the bond length, as is the case with mostmore » empirical potentials, but rather are peaked at the first neighbor distance. The validity of the inverted potential is discussed along with its use in the development of new interatomic potentials.« less
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  • In the previous semi annual report, we explored the stability of interstitial clusters in W up to size seven. In this report, we study the binding of those clusters to Re, Os, and Ta atoms. For each cluster size, the three most stable configurations are considered to average the binding property. The average binding energy to a Re decreases from 0.79 eV for a size-1 cluster (a [111] dumbbell) to 0.65 eV for a size-7 cluster. For Os, the binding decreases from 1.61 eV for a [111] dumbbell to 1.34 eV for a size-7 cluster. Tantalum is repulsive to interstitialmore » clusters with binding energy ranges from -0.61 eV for a [111] dumbbell to -0.5 eV for a size-7 cluster.« less