Probing iron in Earth's core with molecular-spin dynamics

• 成果类型: Article
• 署名作者: Nikolov, Svetoslav; Ramakrishna, Kushal; Rohskopf, Andrew; Lokamani, Mani; Tranchida, Julien; Carpenter, John; Cangi, Attila; Mao, Ho-kwang
• 署名单位: United States Department of Energy (DOE); Sandia National Laboratories; Helmholtz Association; Helmholtz-Zentrum Dresden-Rossendorf (HZDR); CEA
• 刊物名称: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
• ISSN/ISSBN: 0027-10851
• DOI: 10.1073/pnas.2408897121
• 发表日期: 2024-12-10
• 关键词: physical conditions; sound velocities; PHASE-TRANSITION; birchs law; alloys; conductivity; temperatures; hugoniot; gpa

摘要

gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein, a machine-learned ab initio derived molecular-spin dynamics (MSD) methodology with explicit treatment for longitudinal spin-fluctuations is utilized to probe the dynamic phase-diagram of iron. This framework uniquely enables an accurate resolution of the phase-transition kinetics and Earth-core elastic properties, as highlighted by compressional wave velocity and adiabatic bulk moduli measurements. In addition, a unique coupling of MSD with time-dependent density functional theory enables gauging electronic transport properties, critically important for resolving geodynamo dynamics.