{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Sun Y"],"funding":["ACS | American Chemical Society Petroleum Research Fund","ACS | American Chemical Society Petroleum Research Fund (PRF)","DOE Office of Science Office of Fusion Energy Sciences","National Science Foundation (NSF)","DOE | NNSA | Office of Defense Programs","National Science Foundation"],"pagination":["e2218405120"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9974499"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["120(8)"],"pubmed_abstract":["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."],"journal":["Proceedings of the National Academy of Sciences of the United States of America"],"pubmed_title":["Chemical interactions that govern the structures of metals."],"pmcid":["PMC9974499"],"funding_grant_id":["DMR-2104881","DE-SC0020340","DMR 1848141","ACS PRF 50249-UNI6","DE-NA0003975","OAC 2117956"],"pubmed_authors":["Zheng Y","Zhao L","Hemley RJ","Pickard CJ","Sun Y","Miao M"],"additional_accession":[]},"is_claimable":false,"name":"Chemical interactions that govern the structures of metals.","description":"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.","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Feb","modification":"2026-03-18T14:08:16.324Z","creation":"2025-04-04T20:05:18.867Z"},"accession":"S-EPMC9974499","cross_references":{"pubmed":["36787368"],"doi":["10.1073/pnas.2218405120"]}}