Open AccessTheoretical investigation on the elastic and thermodynamic properties of CuInS2
Author(s) -
Suhua Fan,
Ziai Lu
Publication year - 2022
Publication title -
thermal science/thermal science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.339
H-Index - 43
eISSN - 2334-7163
pISSN - 0354-9836
DOI - 10.2298/tsci210801302f
Subject(s) - debye model , materials science , thermal expansion , thermodynamics , bulk modulus , crystal (programming language) , elastic modulus , stability (learning theory) , modulus , harmonic , physics , composite material , quantum mechanics , machine learning , computer science , programming language
The first-principles method based on the density functional theory is used to investigate the properties of chalcopyrite CuInS2 crystal. The crystal structural parameters are optimized, and the elastic constants and bulk modulus are also calculated, and the results are highly consistent with those in the literature. The stability of the crystal is judged from the Born stability criteria. Based on the quasi-harmonic Debye model, the pressure and temperature dependencies of the bulk modulus, the Debye temperature, the Gr?neisen parameter, the thermal expansion coefficient are obtained.