Engineering defect energy landscape of CoCrFeNi high-entropy alloys by the introduction of additional dopants

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

doi:10.1016/j.jnucmat.2022.153573

Title: Engineering defect energy landscape of CoCrFeNi high-entropy alloys by the introduction of additional dopants

Journal Article · Sat Jan 29 00:00:00 EST 2022 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2022.153573· OSTI ID:1872836

Zhao, Shijun ^[1];

^[2]; Weber, William J. ^[3]

City Univ. of Hong Kong, Kowloon (Hong Kong)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)

The concept of high-entropy alloys (HEAs) focusing on tuning the overall chemical complexity represents a novel alloy design strategy. In contrast, alloying of a metallic matrix with minor doping elements with limited and localized tunability has been a common practice to improve material performance. Combining the idea of globally engineering defect energy landscape in HEAs and the localized doping strategy in dilute alloys, in this work, we explore doping effects of minor elements in a HEA matrix to further enhance the overall and localized chemical tunability, aiming to improve its irradiation resistance. Specifically, we study the influence of minor Al, Cu, Ti, and Pd substitutional doping elements on defect energetics in a CoCrFeNi model HEA based on density-functional theory (DFT) calculations. The DFT results indicate that the formation and migration energies of vacancies can be strongly influenced when a dopant is introduced at the first nearest neighbor shells around a vacancy. On the other hand, interstitial energetics are only slightly affected. Among the four elements, Ti and Pd generally decrease vacancy formation energies and increase vacancy migration energies more significantly than Al and Cu. The doping effects become more pronounced when the concentration of the substitutional dopants increases. Based on the energy distributions obtained from DFT, we build a kinetic Monte Carlo (kMC) model to assess the impact of dopants on vacancy-mediated diffusivity in the doped HEAs. Our results suggest that Ti and Pd can lower the tracer diffusivity in the considered HEAs and act as trapping sites, whereas Cu may enhance the atomic transport. This work indicates that substitutional doping in HEAs is an effective strategy in metallurgy to further tune the defect and transport properties of complex alloys.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Research Grants Council of Hong Kong

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1872836

Alternate ID(s):: OSTI ID: 1868711

Journal Information:: Journal of Nuclear Materials, Vol. 561, Issue N/A; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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