Examination of The Ni2ZnAl Alloy by First Principles Method

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 (DFT) scheme within a generalized gradient approximation (GGA). According to the data obtained because of the study, Ni2ZnAl alloy is a potential candidate for industrial use.

Özet

Bu çalışmada, Heusler ailesinden Ni2ZnAl bileşiğinin temel durumdaki yapısal parametreleri optimize edildi. Optimize parametreler kullanılarak elastik sabitleri hesaplandı. Hesaplanan elastik sabitler kullanılarak malzemenin elastik modülü, Vicker sertliği, anizotropik doğası, erime sıcaklığı gibi bir takım mekanik ve termodinamik özellikleri hesaplandı. Toplam enerji hesaplamalarının tamamında açık kaynak kodlu Quantum Espresso yazılımı tercih edildi.