Temperature-induced electride transition in dense lithium

Yong Wang, JunJie Wang, Andreas Hermann, Shuning Pan, Jiuyang Shi, Hui-Tian Wang, Dingyu Xing, Jian Sun*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Article number214101
Pages (from-to)1-10
Number of pages10
JournalPhysical Review B
Volume105
Issue number21
DOIs
Publication statusPublished - 7 Jun 2022

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