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Using ab initio simulations, we computed Gibbs free energy and phase diagram for liquid and solid solutions of the Fe-Ni alloy under conditions close to the inner core. The Fe-Ni phase diagram provides crucial insights for understanding previous experimental observations and crystallization simulations of the Fe-Ni alloy under core conditions. It also presents complex scenarios for inner core structures, suggesting body-centered cubic (bcc)\u2013liquid coexistence at the inner core boundary and the possibility of multilayer structures consisting of bcc\u2013hexagonal close-packed (hcp) composites within the inner core. Our work clarifies nickel\u2019s substantial impact on the inner core structure, providing additional constraints for studying the core\u2019s composition and formation.<\/jats:p>","DOI":"10.1126\/sciadv.adu1998","type":"journal-article","created":{"date-parts":[[2025,6,11]],"date-time":"2025-06-11T15:24:13Z","timestamp":1749655453000},"update-policy":"https:\/\/doi.org\/10.34133\/aaas_crossmark","source":"Crossref","is-referenced-by-count":15,"title":["The Fe-Ni phase diagram and the Earth\u2019s inner core structure"],"prefix":"10.1126","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-6121-8815","authenticated-orcid":true,"given":"Liangrui","family":"Wei","sequence":"first","affiliation":[{"name":"Department of Physics, Xiamen University, Xiamen, Fujian 361005, China."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0001-5954-717X","authenticated-orcid":true,"given":"Zepeng","family":"Wu","sequence":"additional","affiliation":[{"name":"Department of Physics, Xiamen University, Xiamen, Fujian 361005, China."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kai-Ming","family":"Ho","sequence":"additional","affiliation":[{"name":"Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5663-9426","authenticated-orcid":true,"given":"Renata M.","family":"Wentzcovitch","sequence":"additional","affiliation":[{"name":"Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA."},{"name":"Department of Earth and Environmental Sciences, Columbia University, New York, NY 10027, USA."},{"name":"Lamont-Doherty Earth Observatory, Columbia University, Palisades, NY 10964, USA."},{"name":"Data Science Institute, Columbia University, New York, NY 10027, USA."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4344-2920","authenticated-orcid":true,"given":"Yang","family":"Sun","sequence":"additional","affiliation":[{"name":"Department of Physics, Xiamen University, Xiamen, Fujian 361005, China."}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"221","reference":[{"key":"e_1_3_2_2_2","doi-asserted-by":"publisher","DOI":"10.1029\/JZ057i002p00227"},{"key":"e_1_3_2_3_2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-earth-050212-124007"},{"key":"e_1_3_2_4_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1365-246X.1986.tb04371.x"},{"key":"e_1_3_2_5_2","doi-asserted-by":"publisher","DOI":"10.1038\/35092536"},{"key":"e_1_3_2_6_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2309952120"},{"key":"e_1_3_2_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.pepi.2008.07.032"},{"key":"e_1_3_2_8_2","doi-asserted-by":"publisher","DOI":"10.1038\/ngeo2892"},{"key":"e_1_3_2_9_2","doi-asserted-by":"publisher","DOI":"10.1038\/s43017-021-00203-6"},{"key":"e_1_3_2_10_2","first-page":"100354","article-title":"Iron-rich Fe\u2013O compounds at Earth\u2019s core pressures","volume":"4","author":"Liu J.","year":"2023","unstructured":"J. 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