A reactive force-field for Zirconium and Hafnium Di-Boride

► Zirconium and Hafnium Di-boride are critical ultra-high temperature materials. ► Applications range from re-entry vehicles, hypersonic flights, etc. ► Finite temperature atomistics simulations are currently not possible. ► We develop interatomic potentials within the ReaxFF framework. ► This will pave the way for also modeling chemical reactions.