Computer modelling of phosphate biominerals. Transfer of parameters for interatomic potentials for different polymorphs of divalent metal diphosphates

Abstract

Manganese, zinc and calcium diphosphates have been modelled using atomistic simulation techniques. The ionic model was used for the cation–anion interactions. Parameters for the short-range interatomic potentials previously calculated using the electron gas methods for the diphosphate anion of α-magnesium diphosphate, were used together with specific metal oxygen parameters. The structural data for each compound were reproduced well, indicating that the anion parameters were transferable. These studies present new opportunities for modelling important aspects of biominerals which are not readily accessible to experimental studies.