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Updated: Jul 5, 2025

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems
Published on: January 24, 2014
A systematic study on the phase diagram and superconductivity of ternary clathrate Ca-Sc-H at high pressures
Wenjie Yuan1, Xu Yang1, Shichang Li1
1School of Science, Chongqing University of Posts and Telecommunications, Chongqing, China. lisc@cqupt.edu.cn.
Abstract:
This work explores potential high-temperature superconductor materials in hydrogen-rich systems. Here, the crystal structure stabilities of ternary Ca-Sc-H systems under high-pressure (P = 100-250 GPa) and their superconductivities are investigated using the particle swarm optimization methodology combined with first-principles calculations. For the predicted candidate structures of Ca-Sc-H systems, the pressure-dependent phase diagram and thermodynamic convex hull were investigated across a wide range of compositions; the electronic properties of all the predicted phases were analyzed in detail to study the bonding behavior of these stable phases. We identified the crystal structures of four thermodynamically stable compounds: R3̄m-CaScH6, Immm-CaSc2H9,C2/m-Ca2ScH10, and R3̄m-CaScH12. Among them, R3̄m-CaScH12 was predicted to have the highest Tc value (i.e., 173 K) at 200 GPa. The discovery of this previously unreported pressure-induced decomposition of Ca-Sc-H systems will pave the way for investigations on the nature of hydrogen-metal interactions.
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