Migration of fluorine in fluorapatite – a concerted mechanism

Abstract

Molecular dynamics simulations, used in conjunction with a set of classical pair potentials, have been employed to investigate the transport of fluorine in fluorapatite. A new coupled interstitial migration mechanism is identified with a migration activation energy of 0.55 eV in the temperature range 1100–1500 K. A full description of the mechanism is provided, which differs markedly from previously proposed vacancy mechanisms for fluorine transport.