Molecular dynamics calculations were made of the dilatation volumes of the main defects of the O sub-system; with especial regard to their signs. Such calculations of defect structures and lattice relaxations, allowing for the dynamic polarizability of the ions and for possible variations in the charge state of the ions nearest to the defect, were carried out here for the first time. It was shown that the dilatation volume of an O vacancy (O4 site) had a positive sign, and a value of perhaps 0.1nm3 (allowing for changes in the charge state of the nearest Cu ions).

N.N.Degtyarenko, V.F.Elesin: Zhurnal Tekhnicheskoi Fiziki, 1996, 41[2], 116-22 (Technical Physics, 1996, 41[2], 177-80)