The Structural Phase Transition Path Selection Alternating Iterative Algorithm

Solid are formed from a large quantity of densely-packed atoms. The different geometric patterns in which atoms are arranged is called the different solid-state phases, which affect many properties of materials. Structural phase transitions in solid is of great scientific interest. Structural details about the phase transitions is a deserved research. In this paper we define a function as a theoretical tool to describe the relationship between the initial and final structures and provide a alternative iterative algorithm to optimize the function. We also generalize the alternative iterative algorithm to solve physical instances effectively.