Connects ZBL potential to ReaxFF-lg to improve short-range interaction description, enabling the force field for high-energy particle irradiation and displacement cascade simulations of energetic materials.
Weiyi, Li · Wang, Tao · Wenhua, Li · Wang, Jintao · Guo, Wanxiao · Zexin, Jiang · Yilin, Fang · Xiyao, Yun · Gao, Ning
Defence Technology 2024
Compared with AIMD, the transferred energy from primary knock-on atom to surrounding atoms predicted by ReaxFF-lg/ZBL is closer