Structural, elastic, and electronic properties of taenite NiFe alloy was investigated using Perdew Burke-Enzenhorf exchange correlation functional within the generalized gradient approximation (GGA) of the Density Functional Theory. The results of lattice parameter, Bulk, Young and Shear moduli were presented. The electronic structure, density of state and projected density of state showed that the d orbital of Ni and Fe are major elemental state contributing to the metallic properties of face centered cubic taenite NiFe. More so, the chemical bond between the Ni ion and Fe ion at Fermi level are studied through the charge density and it suggest the hybridization of d-d orbital of the system. The obtained result for elastic constant confirms the malleability properties of the system. The mode of vibration of the system is also presented through the phonon frequency. The mode splits into four along Γ and Γ which later splits into six along Γ , and regime.

中文翻译：

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镍铁矿镍铁合金电子和弹性性能的第一性原理研究

使用密度泛函理论的广义梯度近似 (GGA) 内的 Perdew Burke-Enzenhorf 交换相关泛函研究了镍铁矿 NiFe 合金的结构、弹性和电子特性。给出了晶格参数、体积模量、杨氏模量和剪切模量的结果。电子结构、态密度和投影态密度表明，Ni和Fe的d轨道是面心立方镍纹石NiFe金属性能的主要元素态。更重要的是，通过电荷密度研究了费米能级的Ni离子和Fe离子之间的化学键，并表明系统的dd轨道杂化。获得的弹性常数结果证实了系统的延展性。系统的振动模式也通过声子频率来呈现。该模态沿 Г 和 Г 分裂为四个，随后又沿 Г 和 政权分裂为 6 个。