Indian Journal of Science and Technology

Abstract

Background/Objectives: The crystal structure of YBCO Superconductor has fascinated the material science research group. The calculation of elastic constants, enthalpy and final energy of YBCO superconductor under pressure up to 30 GPa are further investigated in this research study. Methods:The pressure dependence of the elastic constants of the YBa2Cu3O7 (YBCO) is investigated using the first principle calculations based on the density functional theory (DFT). The only input required is the lattice parameters at corresponding pressure of materials which are predicted using first principle computational methods at desired high-pressure state. Findings: The elastic constants, enthalpy and final energy of the YBCO Superconductor has been calculated by using ab- initio calculations. The enthalpy formation is the first value considered from the Density Functional Theory (DFT). Applications: This will explain elastic constants accurately as a function of composition. This enables the use of material optimization techniques to develop new materials that are systematically adapted to specific components.

Keywords: YBCO superconductor; density functional theory (DFT); elastic constants; pressure; enthalpy