The method to determine characteristic atom sequences of binary alloy systems
确定二元合金系特征原子序列的方法

In this paper, the method to determine characteristic atom sequences of binary alloy system was pointed out by taking Pt-Ru alloy system as an example. On the basis of lattice constants and heats of formation of experimental value, the energy and volume interaction optimum functions were chosen. The basic information of characteristic atom sequences was determined. The structures and properties of disordered and ordered alloy can be expounded and designed. The correlation between electronic structure and catalytic performance of Pt-Ru alloy was discussed. As the function of coordination of Ru, the potential energy decreases and stability increases. D-orbital vacancy increases and the lattice constants decrease. This lead to strengthen catalytic activity.