Interatomic potential parameters for Li-Cl-Ti interaction
Interatomic potential parameters for Li-Cl-Ti interaction is a scholarly work, published in 2018 in ''IOP Conference Series: Materials Science and Engineering''. The main subjects of the publication include Interatomic potential, intermetallic, halide, powder diffraction, raw material, diffusion, melting point, titanium, inorganic chemistry, molecular dynamics simulation, thermodynamics, materials science, and alkali metal. The authors used a combination of density functional theory and molecular dynamics, \nemploying FHI-aims, DL_POLY and GULP to characterize LiCl in a solid and molten form. \nThe derived potentials reproduced the LiCl structure to within 1% in agreement with \nexperimental data.