Abstract
We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200 GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our calculations show that the ground state phase at ambient pressure, LiBH4, stays in the Pnma space group and remains a wide band-gap insulator at all pressures investigated. Other phases along the 1:1:x Li:B:H line are also insulating. However, a full search of the ternary phase diagram at 200 GPa revealed a metallic Li2BH6 phase, which is thermodynamically stable down to 100 GPa. This superhydride phase, crystallizing in a Fm3m space group, is characterized by sixfold hydrogen-coordinated boron atoms occupying the fcc sites of the unit cell. Due to strong hydrogen-boron bonding this phase displays a critical temperature of ∼100 K between 100 and 200 GPa. Our investigations confirm that ternary compounds used in hydrogen-storage applications should exhibit high-Tc conventional superconductivity in diamond anvil cell experiments, and suggest a viable route to optimize the superconducting behavior of high-pressure hydrides, exploiting metallic covalent bonds.
Originalsprache | englisch |
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Aufsatznummer | 074803 |
Fachzeitschrift | Physical Review Materials |
Jahrgang | 1 |
Ausgabenummer | 7 |
DOIs | |
Publikationsstatus | Veröffentlicht - 2017 |
ASJC Scopus subject areas
- Allgemeine Materialwissenschaften
- Physik und Astronomie (sonstige)