The energy and structure of Bjerrum defects in ice Ih determined with an additive and a nonadditive potential

Abstract

The energy and the structure of the Bjerrum D defect have been determined with both an additive and a nonadditive potential and those of the L defect with the additive potential. The results showed that: the relaxations of the two molecules joined formally by the defect bond and their other six nearest neighbors were energetically and structurally significant for both D and L defects; the interactions of the sites permitted to relax with their surrounding neighbors should be included explicitly, since these interactions determine the orientations and positions of the former; the nonadditive component significantly altered both the energy and structure of the D defect.