Ab initio based examination of the kinetics and thermodynamics of oxygen in Fe-Cr alloys

Samin, Adib Jamil; Andersson, David A.; Holby, Edward F.; Uberuaga, Blas P.

doi:10.1103/PhysRevB.99.174202

Title: Ab initio based examination of the kinetics and thermodynamics of oxygen in Fe-Cr alloys

Journal Article · Wed May 15 00:00:00 EDT 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.99.174202· OSTI ID:1523243

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Air Force Inst. of Technology, Wright-Patterson Air Force Base, OH (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

The behavior of oxygen in Fe-Cr binary alloys is important to understand for a variety of applications including fuel cell interconnects and nuclear energy systems. In this work, we performed an ab initio investigation of the binding of oxygen in the entire compositional range of Fe-Cr at minima and saddles. This database was subsequently used to parametrize concentration-dependent local cluster expansions which were utilized to examine the kinetics of oxygen transport in the alloy and the thermodynamics of the system. The behavior of oxygen in the alloy system was investigated using our cluster expansion model and a convex hull diagram was recorded. The most favorable composition for the incorporation of oxygen was found to occur at 70% Cr. The dependence of the oxygen solution energy on the Cr occupation of the nearest neighbor shells was carefully characterized. It was determined that the third nearest neighbor Cr occupation was unfavorable and that, generally speaking, the first and second nearest neighbor shell Cr occupation was favored with a few exceptions. Kinetic Monte Carlo models at dilute oxygen levels were performed using two models [a kinetically resolved activation (kRA) model and a cluster expansion model for the saddle points]. The models qualitatively agreed with the observed trends in the literature which reported a decrease in diffusivity at dilute Cr levels, but the models predicted different behaviors beyond the dilute Cr limit. Finally, using grand canonical Monte Carlo, we further examined the thermodynamics of oxygen incorporation into the alloy. Furthermore, our results offer new insight into the behavior of oxygen in Fe-Cr alloys that have ramifications on the early stages of the corrosive behavior of the material.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Fundamental Understanding of Transport Under Reactor Extremes (FUTURE); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22); USDOE

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1523243

Alternate ID(s):: OSTI ID: 1512819

Report Number(s):: LA-UR-19-21437; PRBMDO

Journal Information:: Physical Review B, Vol. 99, Issue 17; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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