A computer simulation study of the effect of pressure on Mg diffusion in forsterite

Computer simulation techniques were used to investigate the effect of pressure on magnesium diffusionin forsterite between 0 and 10 GPa. We studied the diffusion path along the c crystallographic axis (we always refer to the Pbnm system) via a vacancy mechanism. Using a Mott-Littleton approach withinthe code GULP, we were able to precisely map the diffusion path of a Mg vacancy and we found theactivation energy, E = 3.97 eV at 0 GPa (with Ef = 3.35 eV for the formation energy and Em = 0.62 eV for the migration) and E = 4.46 eV at 10 GPa (Ef = 3.81 eV and Em = 0.65 eV). Preliminary results using the supercell technique gave the same saddle point coordinates and energies. This saddle point of the Mg vacancy diffusion found with GULP was then introduced in an ab initio code, confirming the values of the migration energy both at 0 and 10 GPa. We were therefore able to estimate the activation volume (V) to be around 5 cm3/mol and d(V)/dP = 0. The effect of pressure applies mostly on defect formation and little on migration

Empirical determination of diffusion coefficients and geospeedometry

International audienceGeospeedometry allows to estimate the cooling rate (sinit) of metamorphic rocks at the beginning of the cooling history using diffusion data. But the choice of a diffusion activation energy (E) and a preexponential factor (D0) from experimental results can be difficult. We propose a method to obtain E directly from the rock itself by studying the variation of the average concentration of elements or isotopes (?C?) as a function of mineral grain size (d). An appropriate value of D0 can then be estimated using an existing compensation rule, a linear relationship between log D0 and E. Consequently, uncertainties on sinit are markedly reduced. All parameters of this analytical model and their sensitivity on sinit can be estimated from ?C? of the mineral grains under study. As a test we apply our model to a study by Edwards and Valley (1998)**** on 18O/16O fractionation between diopside and calcite in Adirondacks marbles, and find a cooling rate in agreement with previous works, without choosing experimental values for E and D0