Maqola

Effect of pressure on structural, elastic and mechanical properties of cubic perovskites XCoO3 (X = Nd, Pr) from first-principles investigations

Abu BakarCentre of Excellence in Solid State Physics, University of the Punjab Lahore, 54000, PakistanAyash AlrashdiKing Abdulaziz City for Science and Technology, Saudi ArabiaMohammed M. FadhaliDepartment of Physics, Faculty of Science, Ibb University, YemenA. AfaqCentre of Excellence in Solid State Physics, University of the Punjab Lahore, 54000, PakistanH.A. YakoutDepartment of Physics - Faculty of Science - King Khalid University, P.O. Box 9004, Abha, Saudi ArabiaMuhammad AsifDepartment of Physics, COMSATS University Islamabad, Lahore Campus, Lahore-54000, Pakistan

2022en

ABI

Annotatsiya

In this current research article, the structural elasto-mechanical and thermal properties of cubic perovskites XCoO3 (X = Nd, Pr) have been studied theoretically under different pressures. The structure is optimized and calculated optimized data is in well agreement of available literature. All these calculations are performed by considering Perdew Burke Ernzerhof Generalized Gradient Approximation type exchange and correlation functional within Wien2k-code. The second order cubic independent elastic constants C11, C12 and C44 are computed by using this optimized data. The dynamical stability criteria is checked by computed constants and used to find the elastic moduli; shear, Young's and Bulk modulus. The other mechanical properties like Poisson's ratio, anisotropic factor, Pugh's ratio, shear constant, Cauchy pressure, Lame's constants, Kleinmann parameter are quantified and discussed. The results portray the ductility of XCoO3 (X = Nd, Pr) perovskites and utility in high temperature devices.

Hali tarjima qilinmagan

Identifikatorlar

DOI: 10.1016/j.jmrt.2022.06.126

Iqtiboslar va manbalar

2 ta iqtibos0 ta foydalanilgan manba

Koʻrsatkichlar — AkademScholar