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Molecular dynamics simulation of superionicity in Neighborite, NaMgF 3
Author(s) -
Zhou L. X.,
Hardy J. R.,
Cao H. Z.
Publication year - 1997
Publication title -
geophysical research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.007
H-Index - 273
eISSN - 1944-8007
pISSN - 0094-8276
DOI - 10.1029/97gl00618
Subject(s) - halide , perovskite (structure) , molecular dynamics , melting point , chemical physics , phase (matter) , oxide , fluorite , thermodynamics , physics , materials science , chemistry , statistical physics , computational chemistry , crystallography , inorganic chemistry , quantum mechanics , metallurgy
Superionicity in neighborite, NaMgF 3 , has been studied by molecular dynamics using parameter‐free Gordon‐Kim potentials. These simulations show that this halide‐based perovskite has a superionic phase. The onset temperature for superionicity is ∼ 50–100 K below the melting point. This is a novel type of superionicity in a halide, occurring as it does in a perovskite rather than a fluorite. Superionicity is demonstrated to occur whether one uses the full ionicity for Mg 2+ and F − or employs reduced charges derived from a Quantum Chemistry calculation. The relevance of these findings to predictions of superionicity in the oxide perovskite MgSiO 3 [Matsui and Price, 1991] is discussed.