A Walk on the Chemical Landscape: The Role of B33 along the B1–B2 Phase Transition in RbF and NaBr


  • In Memory of Professor Hans Georg von Schnering


A comparative atomistic study of the high-pressure polymorphism in crystalline RbF and NaBr is presented. For RbF a pair potential is developed from coarse-graining DFT-LDA calculations. The results clearly indicate the intermediate role of structural motifs of B33 type. In RbF it appears as an interfacial motif, in NaBr B33 phase grows larger from an initial inset within the pristine B1 structure, highlighting the role of chemical reactivity and smooth reactivity trends in high-pressure experiments.