Ab initio study of phosphorus effect on vacancy-mediated process in nickel alloys – An insight into Ni2Cr ordering

Ke, Jia-Hong; Young, George A.; Tucker, Julie D.

doi:10.1016/j.actamat.2019.04.036

Title: Ab initio study of phosphorus effect on vacancy-mediated process in nickel alloys – An insight into Ni₂Cr ordering

Journal Article · Sun Apr 21 00:00:00 EDT 2019 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2019.04.036· OSTI ID:1613897

^[1]; Young, George A. ^[2];

^[1]

Oregon State University, Corvallis, OR (United States)
Oregon State University, Corvallis, OR (United States); Kairos Power, Alameda, CA (United States)

The development of long range order in nickel-chromium alloys is of great technological interest but the kinetics and mechanisms of the transformation are poorly understood. The present research utilizes a combined computational and experimental approach to elucidate the mechanism by which phosphorus accelerates the ordering rate of stoichiometric Ni₂Cr in Ni-Cr alloys. A series of Ni-33%Cr-x%P samples (in atomic percent) were fabricated with phosphorus concentrations, x = <0.005–0.1 at.% and aged between 373 and 470 °C for times up to 3000 h. The first-principles modeling considers fcc Ni with dilute P as a reasonable approximation for the complex Ni-Cr-P alloy system. Calculation results show a pronounced enhancement of vacancy transport by vacancy-solute pair diffusion via consecutive exchange and rotation jumps of vacancies associated with the phosphorus atom. The energy barriers of these two migration paths are at least 0.35 eV lower than that of vacancy-atom exchange in pure Ni solvent. The analytical diffusion model predicts enhanced solvent diffusion by 2 orders of magnitude for 0.1 at.% P at 400–500 °C. The model prediction is in good agreement with the evolution of micro-hardness. We characterize the micro-hardness result by a kinetic ordering model, showing a significant decrease of the activation energy of ordering transformation. These results help gauge the risk of industrial alloys developing long range order which increases strength but degrades ductility and toughness. Specifically, minor alloying additions that bind with excess vacancies and lower the vacancy migration barrier can greatly accelerate hardening via Ni₂Cr precipitation.

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Research Organization:: Oregon State Univ., Corvallis, OR (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE): National Science Foundation (NSF)

Grant/Contract Number:: NE0008423; DMR-1653123

OSTI ID:: 1613897

Journal Information:: Acta Materialia, Vol. 172, Issue C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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Title: Ab initio study of phosphorus effect on vacancy-mediated process in nickel alloys – An insight into Ni2Cr ordering

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Title: Ab initio study of phosphorus effect on vacancy-mediated process in nickel alloys – An insight into Ni₂Cr ordering