Chemical interactions that govern the structures of metals

ORAL

Abstract

Most metals adopt simple structures such as BCC, FCC, and HCP in specific groupings across the Periodic Table, and many undergo transitions to surprisingly complex structures on compression, not expected from conventional free-electron-based theories of metals. First-principles calculations have been able to reproduce many observed structures and transitions, but a unified, predictive theory that underlies this behavior is not yet in hand. Discovered by analyzing the electronic properties of metals in various lattices over a broad range of sizes and geometries, a remarkably simple theory shows that the stability of metal structures is governed by electrons occupying local interstitial orbitals and their strong chemical interactions. The theory provides a basis for predicting new structures in solid compounds and alloys over a broad range of conditions.

*The authors acknowledge the support of NSF CAREER award DMR 1848141, NSF MRI award OAC 2117956, and ACF PRF 50249-UN16.

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Publication: arxiv.org/abs/2109.09305

Presenters

  • Yuanhui Sun

    • California State University, Northridge

Authors

  • Yuanhui Sun

    • California State University, Northridge

  • Lei Zhao

    • College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu, 610500, P.R. China

  • Chris J Pickard

    • Department of Materials Science & Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom
    • University of Cambridge, United Kingdom

  • Russell J Hemley

    • University of Illinois at Chicago
    • University of Illinois Chicago
    • Departments of Physics, Chemistry, and Earth and Environmental Sciences, University of Illinois Chicago
    • Department of Physics and Chemistry, University of Illinois Chicago, 845, W. Taylor Street, Chicago, IL 60607
    • Departments of Physics, Chemistry, and Earth and Environmental Sciences, University of Illinois at Chicago

  • Yonghao Zheng

    • School of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China (UESTC), Chengdu 610054, P. R. China

  • Maosheng Miao

    • California State University, Northridge