ソフトクリスタルの機械特性評価のための結晶構造最適化法

抄録

Soft crystals, which exhibit unique mechanical properties due to weak external stimuli, are expected as next-generation of new industrial materials, in particular, their application to nanomechanical devices using technology of microelectromechanical system is already attracting a lot of attention. Therefore, it is important to evaluate the mechanical properties of molecular crystals with as high accuracy as possible with limited computational resources. In this paper, we will introduce a method for optimizing the crystal structure to analyze the mechanical properties and polymorphic transition mechanism of soft crystals when an external stress is applied, using our molecular crystal calculation method.