Abstract The structural, elastic and related properties, electronic properties, thermodynamic, and vibrational properties of the V3X (X = Fe, Co, Ni) intermetallic compounds using the plane wave method within the density functional theory are studied and results are discussed in detail. There is a good agreement between the calculated lattice constants, formation enthalpies and available experimental and theoretical data. The band structure calculations predict that these compounds in the A15 phase behave metallic features. Moreover, the studied compounds are highly anisotropic and ductile in nature. According to the calculated values of formation enthalpy, V-X and V-V bond lengths, electronic density of states at the Fermi level, and melting temperature, V3Co compound is more stable than other compounds. The elastic constants of these compounds and their related quantities such as bulk modulus (B), shear modulus (G), Cauchy pressure (CP), B/G ratio, Young's modulus (E), Kleinman's parameter (ζ), elastic anisotropy (A), Poisson’s ratio (ν), Lame’s constants (λ and μ), and Vicker’s hardness ( H V ) have been calculated using the Voigt-Reuss-Hill approximation. Besides, the anisotropic elastic properties are pictured in two and three-dimensional shapes (2D and 3D) for Young’s modulus, linear compressibility, shear modulus, Poisson’s ratio. It has been found that V3Fe, V3Co, and V3Ni compounds are vibrationally and mechanically stable.

中文翻译：

---

钒基 V3X（X = Fe、Co 和 Ni）化合物的结构、弹性、电子和振动特性的第一性原理研究

摘要 使用密度泛函理论中的平面波方法研究了 V3X (X = Fe, Co, Ni) 金属间化合物的结构、弹性和相关特性、电子特性、热力学和振动特性，并详细讨论了结果。计算的晶格常数、形成焓与可用的实验和理论数据之间存在良好的一致性。能带结构计算预测 A15 相中的这些化合物具有金属特征。此外，所研究的化合物本质上具有高度的各向异性和延展性。根据形成焓、VX 和 VV 键长、费米能级电子态密度和熔化温度的计算值，V3Co 化合物比其他化合物更稳定。这些化合物的弹性常数及其相关量，如体积模量 (B)、剪切模量 (G)、柯西压力 (CP)、B/G 比、杨氏模量 (E)、克莱曼参数 (ζ)、弹性各向异性 ( A)、泊松比 (ν)、拉梅常数（λ 和 μ）和维氏硬度 (HV) 已使用 Voigt-Reuss-Hill 近似计算。此外，各向异性弹性特性以二维和三维形状（2D 和 3D）描绘出杨氏模量、线性压缩率、剪切模量、泊松比。已经发现 V3Fe、V3Co 和 V3Ni 化合物在振动和机械上都是稳定的。Lame 常数（λ 和 μ）和维氏硬度 (HV) 已使用 Voigt-Reuss-Hill 近似计算。此外，各向异性弹性特性以二维和三维形状（2D 和 3D）描绘出杨氏模量、线性压缩率、剪切模量、泊松比。已经发现 V3Fe、V3Co 和 V3Ni 化合物在振动和机械上都是稳定的。Lame 常数（λ 和 μ）和维氏硬度 (HV) 已使用 Voigt-Reuss-Hill 近似计算。此外，各向异性弹性特性以二维和三维形状（2D 和 3D）描绘出杨氏模量、线性压缩率、剪切模量、泊松比。已经发现 V3Fe、V3Co 和 V3Ni 化合物在振动和机械上都是稳定的。