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Title: A tungsten-rhenium interatomic potential for point defect studies

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).
Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [1]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Chinese Academy of Sciences (CAS), Lanzhou (China)
Publication Date:
Report Number(s):
PNNL-SA-132893
Journal ID: ISSN 0021-8979; AT2030110
Grant/Contract Number:
AC05-76RL01830; AC05-76RL0-1830
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 20; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; tungsten-rhenium interatomic potential; point defects; rhenium dumbbell migration; density functional theory; tungsten-rhenium intermetallic phases; fusion materials
OSTI Identifier:
1439683
Alternate Identifier(s):
OSTI ID: 1438284

Setyawan, Wahyu, Gao, Ning, and Kurtz, Richard J. A tungsten-rhenium interatomic potential for point defect studies. United States: N. p., Web. doi:10.1063/1.5030113.
Setyawan, Wahyu, Gao, Ning, & Kurtz, Richard J. A tungsten-rhenium interatomic potential for point defect studies. United States. doi:10.1063/1.5030113.
Setyawan, Wahyu, Gao, Ning, and Kurtz, Richard J. 2018. "A tungsten-rhenium interatomic potential for point defect studies". United States. doi:10.1063/1.5030113.
@article{osti_1439683,
title = {A tungsten-rhenium interatomic potential for point defect studies},
author = {Setyawan, Wahyu and Gao, Ning and Kurtz, Richard J.},
abstractNote = {A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).},
doi = {10.1063/1.5030113},
journal = {Journal of Applied Physics},
number = 20,
volume = 123,
place = {United States},
year = {2018},
month = {5}
}

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