A tungsten-rhenium interatomic potential for point defect studies

Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

doi:10.1063/1.5030113

A tungsten-rhenium interatomic potential for point defect studies

Journal Article · Mon May 28 00:00:00 EDT 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5030113· OSTI ID:1439683

^[1]; Gao, Ning ^[2]; ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Chinese Academy of Sciences (CAS), Lanzhou (China)

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).

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1439683

Alternate ID(s):: OSTI ID: 1438284

Report Number(s):: PNNL-SA--132893; AT2030110

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 20 Vol. 123; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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