Local atomic structure in molten Si3Sb2Te3 phase change material

By means of ab initio molecular dynamics calculations, we have studied the local structures of liquid and amorphous Si3Sb2Te3. The results show that all the constitute elements in liquid Si3Sb2Te3 are octahedrally coordinated. While in amorphous state, Sb and Te atoms are mainly octahedrally coordinated and Si atoms are mainly tetrahedrally coordinated. In both states, Si is mainly homo-bonded by Si. Finally, we proposed a phase separation model for liquid and amorphous Si3Sb2Te3, which is responsible for the good performance of Si3Sb2Te3 alloy as a phase change material.

► We studied the local atomic structure in molten Si3Sb2Te3 phase change material.
► All the constitute elements in liquid Si3Sb2Te3 are octahedrally coordinated.
► In amorphous Si3Sb2Te3, Si atoms are mainly tetrahedrally coordinated.
► We proposed a phase separation model for liquid and amorphous Si3Sb2Te3.
► We elucidated the phase change process of Si3Sb2Te3 and its good performance.