Abstract
The pressure dependence of the lattice and elastic constants of the orthorhombic YBa 2 Cu 3 O 7 are firstly investigated using the first principles calculations based on the density functional theory. The calculated lattice parameters at 0 GPa are in agreement with the available experimental data. By the elastic stability criteria under isotropic pressure, it is predicted that YBa 2 Cu 3 O 7 with and orthorhombic structure is mechanically stable under pressure up to 100 GPa. On the basis of the elastic constants, Pugh’s modulus ratio, Poisson’s ratio, elastic anisotropy, Debye temperature, and the minimum thermal conductivity of YBa 2 Cu 3 O 7 under pressure up to 100 GPa are further investigated. It is found that its ductility, Debye temperature, and minimum thermal conductivity increase with pressure.
Highlights
The discovery of the Ba-La-Cu-O system by Bednorz and Müller [1] with a superconducting transition temperature of 30 K has generated a great deal of tremendous interest among physicists and material scientists and sparked intensive studies of the cuprate systems
No experimental and theoretical values of the lattice parameters under high pressure are available for comparison
It shows that the value of AG was larger than that of anisotropy in compressibility (A B), and the value of A B was almost close to zero over the whole pressure range investigated, implying that YBa2 Cu3 O7 is largely isotropic in bulk and slightly anisotropic in shear
Summary
The discovery of the Ba-La-Cu-O system by Bednorz and Müller [1] with a superconducting transition temperature of 30 K has generated a great deal of tremendous interest among physicists and material scientists and sparked intensive studies of the cuprate systems. There are thirteen atoms per primitive cell This compound has a high superconducting transition temperature and a relatively simple structure, and much research is focused on this superconductor [3,4,5,6,7]. Dadras et al [11] investigated the effects of three samples of carbon-based nanostructure doping on the properties of the YBa2 Cu3 O7−δ high-temperature superconductor, and they found that carbon nanostructures such as C, SiC, and CNT can improve the critical current density of YBa2 Cu3 O7−δ. In this work, we pay close attention to the elastic properties of YBa2 Cu3 O7 under pressure up to 100 GPa by using the first principles calculations.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
