Examination of The Ni2ZnAl Alloy by First Principles Method

Authors : Tahsin ÖZER

Pages : 379-390

Doi:10.36306/konjes.1171749

View : 27 | Download : 42

Publication Date : 2023-06-01

Article Type : Research Paper

Abstract :In this study, ground state properties of Ni2ZnAl alloy in L21 phase from Heusler family were optimized. The calculated parameters are in harmony with the available literature data. Elastic constants were calculated using optimized parameters. The calculated elastic constants were found to meet the Born mechanical stability criteria. By using these constants, some mechanical and thermodynamic properties of the material such as elastic modulus, Vicker hardness, anisotropic nature, melting temperature were investigated in detail. Calculations showed that the Ni2ZnAl alloy is ductile, soft, and anisotropic. As such, it is a candidate material for applications that do not require hardness. The free energy, vibrational energy, entropy, and heat capacity of the Ni2ZnAl alloy were investigated using a semi- harmonic approach in the range of 0-800 K. All the total energy calculations were performed using the open-source Quantum Espresso software and ab-initio pseudopotential method based on the density functional theory insert ignore into journalissuearticles values(DFT); scheme within a generalized gradient approximation insert ignore into journalissuearticles values(GGA);. According to the data obtained because of the study, Ni2ZnAl alloy is a potential candidate for industrial use.
Keywords : Ni2ZnAl, Heusler, Mekanik özellikler, Termodinamik özellikler