ISSN:
1432-2021
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Abstract The method of crystal static deformation, including inner strain effects, was applied to calculate the structure configuration and the elastic constants of forsterite under anisotropic and isotropic pressure. A Born type interatomic potential is used, with optimized atomic charges and repulsive radii; SiO4 tetrahedra are approximated as rigid units. Computations were carried out in the range 1–8 GPa, with steps of 1 GPa, for the three uniaxial stresses τ1, τ2, τ3 and for pressure p. By interpolation of results, interatomic distances and elastic tensor components are shown to depend quadratically on stress. A non-linear behaviour generally appears above 4 GPa; the importance of inner strain and non-linear effects is analyzed. Mg-O bond lengths and O-O edges of coordination polyhedra respond differently to anisotropic and to isotropic stresses, according to the topological features of the structure. Elastic and structural results for hydrostatic pressure are compared to experimental literature data, discussing the range of validity of the rigid body approximation for SiO4 groups.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00202215
