Density functional theory (DFT) calculations were carried out to assess the formation and effects of point defects and atomic vacancies in GeSb₂Te₄ and Ge₂Sb₂Te₅ (V. Evang) and Sb₂Te₃ (K. Li) crystals. DFT-based ab initio molecular dynamics (AIMD) simulations were performed to gain further understanding of the crystallization process in Ge₂Sb₂Te₅ (W.-X. Song) as well as the working principle and optical property of the TiTe₂–Sb₂Te₃ phase-change heterostructure (X. Wang). A machine-learned interatomic potential with quasi-DFT accuracy was fitted in the scheme of deep neural network (DNN) for amorphous Sb (M. Shi). Using finite element method (FEM), a new PCM structure device structure was proposed, which aims at improving the trade-off between programming power and read time (I. Choi). Two dimensional six-contact phase change devices that can perform toggle logic operations were analyzed through 2D electrothermal simulations with dynamic materials modelling, integrated with CMOS access circuitry (R.S. Khan).

Link：https://www.sciencedirect.com/science/article/pii/S1369800121006491