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Hydrogen Charging of Aluminum using Friction in Water
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Hydrogen solution in high-entropy alloys.

X L Ren1,2, P H Shi1, B D Yao3

  • 1Key Laboratory of Nuclear Physics and Ion-beam Application (MOE), Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai, 200433, China. yxwang@fudan.edu.cn.

Physical Chemistry Chemical Physics : PCCP
|October 27, 2021
PubMed
Summary
This summary is machine-generated.

High-entropy alloys exhibit excellent hydrogen storage and resistance to embrittlement due to hydrogen solution. This study reveals chemical and elastic interactions govern hydrogen solution energy in HEAs, enabling accurate H distribution prediction.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Materials Science

Background:

  • High-entropy alloys (HEAs) show promise for hydrogen storage and resistance to hydrogen embrittlement.
  • Hydrogen solution behavior in HEAs is crucial for these properties but complex due to diverse atomic environments.
  • Calculating hydrogen solution energy in HEAs is challenging.

Purpose of the Study:

  • To elucidate the origins of varying hydrogen solution energies in HEAs.
  • To establish a generalized model for predicting hydrogen solution energy and distribution.
  • To provide insights into hydrogen-induced microstructural evolution in HEAs.

Main Methods:

  • Combined semi-empirical atom potential and first-principles calculations.
  • Investigated hydrogen interaction with host atoms in FeCrCoNi, NbMoTaW, and FeCuCrMnMo HEAs.
  • Analyzed chemical and elastic interaction contributions to hydrogen solution energy.

Main Results:

  • Identified a linear relationship between elastic interaction and volume expansion upon hydrogen insertion.
  • Observed a non-linear correlation between chemical interaction and interstitial polyhedron volume.
  • Developed a universal model to generalize hydrogen solution energy in HEAs.

Conclusions:

  • The established model accurately predicts hydrogen distribution in HEAs.
  • Understanding chemical and elastic interactions is key to HEA design for hydrogen applications.
  • The model offers insights into microstructural changes driven by hydrogen in HEAs.