The standard thermite reaction enthalpies (Δ_rH_m^θ) for seven metal oxides were theoretically analyzed using density functional theory (DFT) under five different functional levels, and the results were compared with experimental values. Through the comparison of the linear fitting constants, mean error and root mean square error, the Perdew-Wang functional within the framework of local density approximation (LDA-PWC) and Perdew-Burke-Ernzerhof exchange-correlation functional within the framework of generalized gradient approximation (GGA-PBE) were selected to further calculate the thermite reaction enthalpies for metal composite oxides (MCOs). According to the Kirchhoff formula, the standard molar reaction enthalpies for these MCOs were obtained and their standard molar enthalpies of formation (Δ_fH_m^θ) were finally calculated. The results indicated that GGA-PBE is the most suitable one out of the total five methods to calculate these oxides. Tungstate crystals present the maximum deviation of the enthalpies of thermite reactions for MCOs and these of their physical metal oxide mixtures, but ferrite crystals are the minimum. The correlation coefficients are all above 0.95, meaning linear fitting results are very precise. And the molar enthalpies of formation for NiMoO₄, CuMoO₄, PbZrO₃ (Pm/3m), PbZrO₃ (PBA2), PbZrO₃ (PBam), MgZrO₃, CdZrO₃, MnZrO₃, CuWO₄ and Fe₂WO₆ were first obtained as −1078.75, −1058.45, −1343.87, −1266.54, −1342.29, −1333.03, −1210.43, −1388.05, −1131.07 and −1860.11 kJ∙mol^-1, respectively.

标准铝热反应焓（Δ _{- [R} ħ_米^θ）使用密度泛函理论（DFT）在5种不同的功能水平下对7种金属氧化物进行了理论分析，并将结果与​​实验值进行了比较。通过线性拟合常数，均值误差和均方根误差的比较，在局部密度近似（LDA-PWC）框架内的Perdew-Wang泛函和广义梯度框架内的Perdew-Burke-Ernzerhof交换-相关泛函选择近似值（GGA-PBE）进一步计算金属复合氧化物（MCO）的铝热反应焓。根据基尔霍夫式，获得和形成其标准摩尔焓（Δ这些MCO的标准摩尔反应焓_˚F ħ_米^θ），最后进行了计算。结果表明，在所有五种计算这些氧化物的方法中，GGA-PBE是最合适的一种。钨酸盐晶体呈现出MCO及其物理金属氧化物混合物的铝热反应焓的最大偏差，但铁氧体晶体却最小。相关系数都在0.95以上，这意味着线性拟合结果非常精确。和形成为NiMoO的摩尔焓₄，的CuMoO ₄，的PbZrO ₃（PM /3米）的PbZrO ₃（PBA2）的PbZrO ₃（PBAM），MgZrO ₃，CdZrO ₃，MnZrO ₃，钨酸₄和Fe ₂ WO ₆为-1078.75，-1058.45，-1343.87，首先获得-1266.54，-1342.29，-1333.03，-1210.43，-1388.05，-1131.07和-1860.11千焦耳∙摩尔^-1，分别。