Abstract
As a prototypical light metal, lithium shows various and intriguing behaviors including electride character under high pressure. It has a pronounced melting line depression from 40 to 60 GPa, yet a precise and detailed understanding of this melting minimum remains elusive. Here, using computations that include metadynamics, crystal structure searching, and molecular dynamics with machine learned potentials, we demonstrate a temperature-induced electride (pocketlike to tubelike) transition accompanied by complex structural phase transitions in dense premelting lithium. The possible rearrangement of nearest neighbors from three-coordinated net to dimers and the premelting collective atomic motion affected by this electronic transition demonstrates the combined influence of temperature and electronic structure on the high-pressure behaviors of metals.
Original language | English |
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Article number | 214101 |
Pages (from-to) | 1-10 |
Number of pages | 10 |
Journal | Physical Review B |
Volume | 105 |
Issue number | 21 |
DOIs | |
Publication status | Published - 7 Jun 2022 |