Abstract
By means of ab initio molecular dynamics calculations, we have studied the local structures of liquid and amorphous Si 3Sb 2Te 3. The results show that all the constitute elements in liquid Si 3Sb 2Te 3 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 Si 3Sb 2Te 3, which is responsible for the good performance of Si 3Sb 2Te 3 alloy as a phase change material.
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