First-principles simulations of local structure contrast for liquid Geub>1ub>Sbub>2ub>Teub>4ub>, Geub>2ub>Sbub>2ub>Teub>5ub>, and Geub>4ub>Sbub>1ub>Teub>5ub> alloys
摘要
Ge-Sb-Te alloys have played a critical role in present nonvolatile optical and electrical storages. It is generally accepted that their 鈥渄ata encoding鈥?(i.e. amorphization) needs the crystal melting and subsequent quenching. Therefore, liquid should be an important intermediate state during the storage. In this study, based on first-principles molecular dynamics we compared the structural properties of liquid Ge-Sb-Te alloys with three compositions: Geub>1ub>Sbub>2ub>Teub>4ub>, Geub>2ub>Sbub>2ub>Teub>5ub>, and Geub>4ub>Sbub>1ub>Teub>5ub>. In long timescale mean square displacements (MSD), we observe that the element coupled state for Geub>1ub>Sbub>2ub>Teub>4ub> and Geub>2ub>Sbub>2ub>Teub>5ub> is significantly better than that of Geub>4ub>Sbub>1ub>Teub>5ub>. The careful analyses by pair correlation functions (PCF) and compositional disorder numbers (CDN) show that Geub>2ub>Sbub>2ub>Teub>5ub> has the best stability among the three liquids. Bond angle distributions (BAD) further reflect that all the three liquids essentially retain the crystalline character of local structure with 90藲 bond angle. The present results are helpful to understand the rapid storage technique based on Ge-Sb-Te alloys.