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根据无序Au1_xCux合金的实验生成热和晶格常数得到只考虑近邻原子组态的特征原子的势能、体积和电子结构,计算L12-Au3Cu,L12-AuCu3和L10-AuCu化合物的特征原子占据(CAO)图、电子结构、能量和体积性质。Johasson-Linde(J-L)模型的CAO图表明,AuCuI→AuCuII转变是一个放热且体积缩小的反应,但正好与实验现象相反。根据Guymont-Feutelais-Legendre(G-F-L)模型的CAO图,AuCuII晶胞由两个周期反相(PAD)的AuCuI区域和两个PAD边界区域组成;从G-F-L模型的CAO图得出的公式可用来计算PAD AuCuI区域和PAD边界区域的能量性质、体积性质和有序度及AuCuII相的平均性质,计算结果与实验现象相吻合。
According to the experimental heat of formation and the lattice constant of the disordered Au1_xCux alloy, the potential energy, the volume and the electronic structure of the characteristic atoms which take into account only the configuration of the adjacent atoms are obtained, and the characteristic atomic occupancy of the L12-Au3Cu, L12-AuCu3 and L10-AuCu compounds is calculated ) Figure, electronic structure, energy and volume properties. The CAO diagram of the Johasson-Linde (J-L) model shows that the AuCuI → AuCuII transition is an exothermic and downscaling reaction, but exactly the opposite of the experimental one. According to the CAO diagram of the Guymont-Feutelais-Legendre (GFL) model, the AuCuII unit cell consists of two Periodic Inverted (PAD) AuCuI regions and two PAD boundary regions; the formula derived from the CAO plot of the GFL model can be used to calculate The energy, bulk and order of the PAD AuCuI region and the PAD boundary region and the average properties of the AuCuII phase are consistent with the experimental results.