Density Functional Theory Study of Structural and Electronic Properties of γ'-Ni3Al and γ"-Ni3Nb

7th National Conference on Processing and Characterization of Materials

Gorai, D.K.^1 ; Kundu, T.K.^1

Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, Kharagpur WB

721302, India^1

关键词: Bonding character;    Density functional theory studies;    Density of state;    Face-centered cubic;    Formation energies;    Geometrical optimization;    Projector augmented waves;    Structural and electronic properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/338/1/012041/pdf
DOI  :  10.1088/1757-899X/338/1/012041

来源: IOP

【 摘 要 】

In the present paper, the structural and electronic properties of ordered face-centered cubic (L12) γ'-Ni3Al and body-centered tetragonal (D022) γ-Ni3Nb are investigated by density functional theory calculation within projector augmented wave (PAW) potentials. The structures are optimized for both the phases and the results are found in good agreement with the experimental and theoretical data. In the geometrical optimization, all the forces on each atom are converged to less than 103eV/Å, and the total energy less than 10-6eV/atom. The Methfessel-Paxton smearing width of 0.2 eV is used here. The formation energy of γ'-Ni3Al and γ-Ni3Nb phases are calculated and the values are found to be -40.67 kJ/mol and -27.55 kJ/mol respectively. The bonding character is analyzed based on the density of states (DOS).