Nampo4 triphylite and olivine phases

In this work, we present a refined version of our finite temperature molecular dynamics “shooting” approach, originally designed to enhance Li hopping probability in lithiated olivine compounds. . NaMPO 4 (M = Mn, Fe) olivine phosphates represent less expensive, safer and sustainable alternatives to Lithium-ion materials for battery applications. Compared to their lithium analogues, NaMPO 4 materials exist in two structures, maricite and olivine. All calculations were performed using plane-wave pseudopotential approximation (GGA) functional with Hubbard method within the generalised gradient. . The shooter method is a modification of the shooter algorithm used in transition path sampling, which is employed here to systematically perturbate points in phase space [34]. [pdf]