Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations

Qian, Yichen; Tamm, Artur; Cereceda, David; Kang, ShinYoung

doi:10.1016/j.commatsci.2025.113789

Title: Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations

Journal Article · 28 February 2025 · Computational Materials Science

DOI: https://doi.org/10.1016/j.commatsci.2025.113789 · OSTI ID:2526326

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Villanova Univ., PA (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); University of Tartu (Estonia)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

High entropy alloys (HEAs) are a promising class of materials with remarkable mechanical and catalytic properties. Among these, the quinary CrMnFeCoNi alloy (also called “Cantor alloy”) has attracted considerable attention given its thermodynamic stability and remarkable mechanical properties under different temperatures. Given that various degradation mechanisms involve multiple contaminants, such as hydrogen and water in hydrogen embrittlement and surface poisoning, respectively, understanding their interactions with the Cantor alloy is critical for its practical applications as structural, nuclear, or hydrogen storage material. In this work, we perform first-principles calculations based on Density Functional Theory (DFT) to investigate such interactions when considering various microstructures, including bulk materials and those containing certain defects, such as grain boundaries, stacking faults, and vacancies. We also employ Global Sensitivity Analysis to identify the importance of different factors in the stability of the impurities. We find that the accuracy of the H formation energy is significantly affected by spin polarization and chemical short-range order. The study also identifies a strong tendency for hydrogen interstitials to segregate to Σ5(210)/[001] symmetric tilt grain boundary, even when H concentrations are high, suggesting that a certain type of grain boundaries acts as H sinks within the alloy. Further, this result is reinforced by the low formation energy of vacancy-hydrogen complexes, which can contain multiple hydrogen atoms. Finally, the surface reactivity analysis reveals that the adsorption energy of oxygen and hydroxyl groups is highly sensitive to the specific metal atom involved in the binding, with a clear preference for chromium atoms, which could have implications for the alloy’s oxidation and corrosion behavior.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Villanova University

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: AC52-07NA27344; SC0023072

OSTI ID:: 2526326

Report Number(s):: LLNL--JRNL-870760; 1108103

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 252; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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