Hydrogen solution in high-entropy alloys

Literature Information

Publication Date 2021-10-27
DOI 10.1039/D1CP04151G
Impact Factor 3.676
Authors

P. H. Shi, B. D. Yao, L. Wu, X. Y. Wu, Y. X. Wang


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Abstract

High-entropy alloys (HEAs) have been reported to have superior ability in hydrogen (H) storage and strong resistance to H embrittlement. These exceptional properties are directly related to the H solution in the HEAs. However, the diversity of atomic environments in the HEAs complicate the calculation of the H solution energy. With regard to this, we clarified an origin causing the variety of solution energy from the viewpoint of chemical and elastic interactions of H with the host atoms. Combining the semi-empirical atom potential and first-principles calculations regarding H in FeCrCoNi, NbMoTaW, and FeCuCrMnMo, we found that the elastic interaction presents a visibly linear relationship with the volume expansion caused by H insertion. By contrast, the chemical interaction shows a non-linear relationship with the volume of the interstitial polyhedron. A universal model was then established to generalize the solution energy of H. This model can expeditiously assess the H distribution and provide insight into evolution of the microstructure in HEAs.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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