Hydrogen solution in high-entropy alloys. Issue 48 (27th October 2021)

• Record Type: Journal Article
• Authors: Ren, X. L.; Shi, P. H.; Yao, B. D.; Wu, L.; Wu, X. Y.; Wang, Y. X.
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 48(2021)
• Page Start: 27185
• Page End: 27194
• Publication Date: 2021-10-27
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp04151g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Using DFT calculations we revealed the origins of the variation of the H solution energy induced in high-entropy alloys (HEAs), and then proposed a predictive model that is universal and available for assessing the distributions of H solution energies in HEAs. 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.