Chemical interactions that govern the structures of metals

Journal Article · Mon Feb 13 23:00:00 EST 2023 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.2218405120 · OSTI ID:1924559

Sun, Yuanhui ^[1]; Zhao, Lei ^[2]; Pickard, Chris J. ^[3]; Hemley, Russell J.  ^[4]; Zheng, Yonghao ^[5]; Miao, Maosheng  ^[6]

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1. Department of Chemistry and Biochemistry, California State University Northridge, Northridge, CA 91330
2. College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, PR China, School of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China, Chengdu 610054, PR China
3. Department of Materials Science &, Metallurgy, University of Cambridge, Cambridge CB3 0FS, United Kingdom
4. Department of Physics, University of Illinois Chicago, Chicago, IL 60607, Department of Chemistry, University of Illinois Chicago, Chicago, IL 60607, Department of Earth and Environmental Sciences, University of Illinois Chicago, Chicago, IL 60607
5. School of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China, Chengdu 610054, PR China
6. Department of Chemistry and Biochemistry, California State University Northridge, Northridge, CA 91330, Department of Earth Science, University of California Santa Barbara, Santa Barbara, CA 93106

Most metals adopt simple structures such as body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal close-packed (HCP) structures 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 understanding and predicting structures in solid compounds and alloys over a broad range of conditions.

• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)
• Grant/Contract Number: NA0003975; SC0020340
• OSTI ID: 1924559
• Journal Information: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 8 Vol. 120; ISSN 0027-8424
• Publisher: Proceedings of the National Academy of SciencesCopyright Statement
• Country of Publication: United States
• Language: English