Pressure-induced structural phase transition in RbAu

Using the first principle method based on density functional theory, the structural and elastic properties calculations of RbAu have been performed. The results demonstrate that RbAu is stable in the CsCl structure (B2) at ambient pressure, which is in well agreement with the experimental results. And there exists a structural phase transition from CsCl-type structure (B2) to NaTi-type structure (B32) at the transition pressure of approximate 6 GPa. The pressure effects on the elastic properties are discussed and the elastic property calculation indicates elastic instability maybe provide phase transition driving force according to the variations relation of the elastic constant versus pressure.