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Interatomic potentials calculated from equations of state: Limitation of finite strain to moderate K′
Author(s) -
Hofmeister Anne M.
Publication year - 1993
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 - 10.1029/93gl00388
Subject(s) - interatomic potential , thermodynamics , compressibility , ionic bonding , equation of state , range (aeronautics) , argon , materials science , physics , atomic physics , chemistry , molecular dynamics , computational chemistry , ion , quantum mechanics , composite material
Conditions under which equations of state (EOS) are valid are investigated by calculating implicit interatomic potentials for fixed structures. Third‐order Eularian finite strain yields physically realistic potentials only for ∼3.8 < K′ o < B. The upper limit B depends on the size of the long range attractive potential relative to that of the repulsive potential, and is ∼6 for neutral solids or incompressible materials (e.g., argon or MgO), or ∼8 for ionic or soft solids (e.g., NaCl). Thus, 3 rd order yields reasonable interatomic potentials for the range K′ o commonly occupies. Potentials for 4 th order are unrealistic if K″ o varies by more than a few % from the 3 rd order value. Vinet, Ferrante, Rose and Smith's EOS should be used instead for materials with high K′ o (e.g., gases or liquids) because it yields valid potentials for all values of the elastic parameters.