This study used first principles calculations within the generalized gradient approximation (GGA) via plane-wave pseudo-potential scheme to extensively study the magnetic, elastic, thermodynamic and thermoelectric properties of Co₂TiAl and Co₂VAl Heusler alloys at their optimized lattice constants. Elastic properties of these alloys were obtained by fitting the stress-strain relationship via Voigt-Reuss-Hill approximations. Thermodynamic properties were calculated within the implementation of thermo_pw package while thermoelectric properties were estimated from non-spin polarized calculations via Boltzmann semi-classical approach as implemented in BoltzTraP package at temperatures between 0 and 800 K. Calculations reaffirmed the stable electronic and magnetic states for the alloys to be half metallic ferromagnetic (HMF) states. The estimated band gaps in the minority spin channels were 0.431 and 0.399 eV for Co₂TiAl and Co₂VAl alloys respectively and these were justified by their corresponding density of states. The calculated magnetic moments for the respective alloys were 0.949 and 1.978 μB, which agreed with experimental, theoretical and Slater-Pauling rule determined magnetic moments. Elastic constants (C₁₁, C₁₂ and C₄₄) obtained for these cubic systems fulfilled Born-Huang mechanical stability criteria, from which other elastic related quantities were extracted. Elastic calculations predicted these alloys to be metallic bonded, extremely incompressible, highly anisotropic and ductile in nature. Thermodynamic calculations showed that Debye vibrational energies, entropies and constant volume heat capacities of the alloys increased remarkably as temperature increased whereas vibrational free energies decreased steadily with increased temperature. Thermoelectric properties were also determined, with Co₂TiAl having higher figure of merit (ZT) than Co₂VAl within the investigative temperatures.

这项研究在平面梯度伪势方案的广义梯度近似（GGA）中使用第一原理计算来广泛研究Co ₂ TiAl和Co ₂的磁，弹性，热力学和热电性质VAl Heusler合金具有最佳晶格常数。这些合金的弹性特性是通过Voigt-Reuss-Hill近似拟合应力-应变关系而获得的。热力学性能是在thermo_pw封装的实现过程中计算出来的，而热电特性是根据BoltzTraP封装中在0到800 K之间的温度通过Boltzmann半经典方法从非自旋极化计算中估算出来的。合金为半金属铁磁（HMF）状态。对于Co ₂ TiAl和Co ₂，少数自旋通道的估计带隙为0.431和0.399 eV分别由VAl合金和它们相应的状态密度来证明。每种合金的计算磁矩分别为0.949和1.978μB，这与实验，理论和Slater-Pauling规则确定的磁矩一致。弹性常数（C ₁₁，C ₁₂和C ₄₄这些立方系统获得的）满足Born-Huang机械稳定性标准，并从中提取其他弹性相关量。弹性计算预测这些合金本质上是金属结合的，极不可压缩的，高度各向异性的和延性的。热力学计算表明，随着温度的升高，合金的德拜振动能，熵和恒定体积热容显着增加，而振动自由能随温度升高而稳定下降。还确定了热电性能，在研究温度范围内，Co ₂ TiAl的品质因数（ZT）比Co ₂ VAl高。