Density functional investigation on structural, elastic, thermal and mechanical properties of NiTi intermetallic compound

Frontiers of Physics and Plasma Science

Pagare, Gitanjali^1

Department of Physics, Sarojini Naidu Govt. Girls College, Bhopal

462016, India^1

关键词: Binary intermetallics;    Full potential linearized augmented plane wave method;    Generalized gradient approximations;    Ground state properties;    Local spin density approximation;    Mechanical and thermal properties;    Pressure derivative of bulk modulus;    Thermal and mechanical properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/836/1/012037/pdf
DOI  :  10.1088/1742-6596/836/1/012037

来源: IOP

【 摘 要 】

Theoretical study of structural, elastic, mechanical and thermal properties of B2-type binary intermetallic NiTi is performed using full-potential linearized augmented plane wave (FP-LAPW) method. In this approach the generalized gradient approximation and local spin density approximation is used for exchange-correlation (XC) potential. We have calculated the ground state properties using PBE-GGA and LDA approximations respectively such as lattice constant (a0= 3.0140 Å and 2.9439 Å), bulk modulus (B = 161.58 GPa and 191.92 GPa) and pressure derivative of bulk modulus (B′ = 4.21 and 4.15) for NiTi. Our calculated lattice constants are in good agreement with the experimental data available. A special attention has been paid to the determination of the second order elastic constants. The second order elastic constants (C11= 308.58 GPa, C12= 87.97 GPa and C44= 57.90 GPa) have been calculated using PBE-GGA at ambient condition. In addition Poisson's ratio (σ), Young's Modulus (E), Shear modulus (GH) and the ratio of anisotropy factor (A) are also reported. Ductility/brittleness of this compound is further analyzed by calculating the B/GHratio and Cauchy pressure (C12-C44). The studied compound is found to be ductile in nature. Sound wave velocities with Debye Temperature (θD) are also investigated.