Atomic and electronic basis for the serrations of refractory high-entropy alloys

William Yi Wang, Shun Li Shang, Yi Wang, Fengbo Han, Kristopher A. Darling, Yidong Wu, Xie Xie, Oleg N. Senkov, Jinshan Li, Xi Dong Hui, Karin A. Dahmen, Peter K. Liaw, Laszlo J. Kecskes, Zi Kui Liu

Research output: Contribution to journalArticle

Abstract

Refractory high-entropy alloys present attractive mechanical properties, i.e., high yield strength and fracture toughness, making them potential candidates for structural applications. Understandings of atomic and electronic interactions are important to reveal the origins for the formation of high-entropy alloys and their structure-dominated mechanical properties, thus enabling the development of a predictive approach for rapidly designing advanced materials. Here, we report the atomic and electronic basis for the valence-electron-concentration-categorized principles and the observed serration behavior in high-entropy alloys and high-entropy metallic glass, including MoNbTaW, MoNbVW, MoTaVW, HfNbTiZr, and Vitreloy-1 MG (Zr41Ti14Cu12.5Ni10Be22.5). We find that the yield strengths of high-entropy alloys and high-entropy metallic glass are a power-law function of the electron-work function, which is dominated by local atomic arrangements. Further, a reliance on the bonding-charge density provides a groundbreaking insight into the nature of loosely bonded spots in materials. The presence of strongly bonded clusters and weakly bonded glue atoms imply a serrated deformation of high-entropy alloys, resulting in intermittent avalanches of defects movement.

Original languageEnglish (US)
Article number24
Journalnpj Computational Materials
Volume3
Issue number1
DOIs
StatePublished - Dec 1 2017

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

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    Wang, W. Y., Shang, S. L., Wang, Y., Han, F., Darling, K. A., Wu, Y., Xie, X., Senkov, O. N., Li, J., Hui, X. D., Dahmen, K. A., Liaw, P. K., Kecskes, L. J., & Liu, Z. K. (2017). Atomic and electronic basis for the serrations of refractory high-entropy alloys. npj Computational Materials, 3(1), [24]. https://doi.org/10.1038/s41524-017-0024-0