A prediction-calculation method of studying on structures and properties of solid solutions

In this article a prediction-calculation method is proposed for the study about the structures and properties of solid solution materials. First, the ordered or disordered structures of solid solution system are predicted by using concentration wave theory. Then, the calculation studies on geometrical structures and physical properties of the predicted system are completed with first-principles method based on density functional theory. This prediction-calculation method is applied to the two dimensional ionic conductivity systems MxTiS2 (M = Li, Ag; x = 0, 1/4, 1/3, 1/2, 2/3, 3/4, 1). The results show that the lattice parameters a0 and c0 for LixTiS2 (or AgxTiS2) systems increase monotonically with the increase of concentration of Li (or Ag) ion, which are in good agreement with the reported experiment results. The total energies of ordered LixTiS2 and AgxTiS2 systems decrease linearly with the increase of ion concentration and the former decreases more rapidly. The formation energies of ordered LixTiS2 ...