Abstract
Background/Objectives: The crystal structure of YBCO Superconductor has fascinated the material science research group. The calculation of mechanical properties of YBCO Superconductor under pressure is the main focus in this research work. Methods/Statistical analysis: Density Functional Theory calculations using Quantum ESPRESSO under high pressure increasing systematically have been calculated and performed for YBa2Cu3o7 Superconductor. 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 lattice constants, variations, volume, density, Bulk modulus (B), Young modulus (E), Shear modulus (S) and Poisson ratio (n)values are calculated under pressure up to 30 GPa for YBCO Superconductor. Voigt-Reuss-Hill Approximations, Debye Sound velocities(ϑD), Debye temperature(θD) and Pugh\'s ratio(B/G) values have been calculated under pressure for YBCO Superconductor in this research work. Novelty/Applications: A larger poisson\'s ratio value indicates ductile behavior and another criterion often used to differentiate between ductile and brittle behavior is the Poisson\'s ratio. Poisson\'s ratio greater than 0.26 implies the ductile behavior. With the application of elastic constants, we have obtained the Debye temperature and other physical quantities of YBa2Cu3o7 under pressure. Keywords: YBCO superconductor; density functional theory (DFT); lattice constants; pressure; quantum ESPRESSO
Highlights
The structural phase-transition marked an epoch-making discovery of the phenomenon of superconductivity (SC) [1] by Prof
The calculation values of lattice constants, Bulk modulus (B), Young modulus (E), Shear modulus (S), Poisson ratio (n) versus pressure, Voigt-Reuss-Hill Approximations, Debye Sound velocities(θ D), Debye temperature(θ D) and Pugh’s ratio(B/G) for YBCO Superconductor under pressure investigated in the research method
The calculated pressure-relevant lattice constants, variations, volume, density, Bulk modulus (B), Young modulus (E), Shear modulus (S), and Poisson ratio (n) etc using a proper pseudo potential and with high suitable value of k-points over IBZ under high cutoff-energy and high charge density with method using the PBE-generalized gradient approximation (GGA) for exchange-correlation are presented .The computations are based on the Density Functional Theory (DFT) within the ultra-soft pseudo potential [11] as well as the GGA-PBE [12]
Summary
The structural phase-transition marked an epoch-making discovery of the phenomenon of superconductivity (SC) [1] by Prof. The classical conventional low phase transition-temperature (Tc) superconductivity (CLTSC) [2] was discovered in many systems but the highest Tc~23.2K is resumed in the intermetallic binary A-15 compound Nb3Ge [3]. The high-Tc superconductivity (HTSC) is discovered in hole and electron doped cuprates (HTSCC) as [La(R)1-xAx]CuO4±y(LACO) [4], Y(R)A2Cu3O7-y(YACO) [5], Bi2Ca2Sr2Cu3O10(BCACO) [6], Tl2Ca2Sr2Cu3O10 (TCACO) [7] and Hg-doped YACO (HACCO) [8] with Tc~38K, 93K, 110K, 125K, and 164K respectively. The calculation values of lattice constants, Bulk modulus (B), Young modulus (E), Shear modulus (S), Poisson ratio (n) versus pressure, Voigt-Reuss-Hill Approximations, Debye Sound velocities(θ D), Debye temperature(θ D) and Pugh’s ratio(B/G) for YBCO Superconductor under pressure investigated in the research method
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