Issue 27, 2022

Pressure enhanced negative thermal expansion in 2H CuScO2 from first-principles calculations

Abstract

Finding materials with negative thermal expansion (NTE) property is challenging. Tuning NTE is of fundamental and technological importance. Pressure enhanced negative thermal expansion behavior in 2H CuScO2 is found and expounded using density functional theory (DFT) and quasi-harmonious approximation (QHA). The frequencies of low energy modes and Grüneisen parameters decrease under pressure, but the bulk modulus increases with pressure. The transverse vibration of Cu atoms becomes stronger under pressure and the materials undergo thermal softening. These factors including thermal softening, pressure induced decrease of Grüneisen parameters and pressure induced strengthening of transverse vibration of Cu atoms all contribute to the enhanced negative thermal expansion property in 2H CuScO2 in view of the thermodynamic relationship Image ID:d2cp01891h-t1.gif, Grüneisen's theory of thermal expansion Image ID:d2cp01891h-t2.gif and the mechanism of NTE, respectively.

Graphical abstract: Pressure enhanced negative thermal expansion in 2H CuScO2 from first-principles calculations

Article information

Article type
Paper
Submitted
25 Apr 2022
Accepted
14 Jun 2022
First published
15 Jun 2022

Phys. Chem. Chem. Phys., 2022,24, 16622-16627

Pressure enhanced negative thermal expansion in 2H CuScO2 from first-principles calculations

D. Chang, C. Tang, Q. Hu, C. Wang and Y. Jia, Phys. Chem. Chem. Phys., 2022, 24, 16622 DOI: 10.1039/D2CP01891H

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