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Previous theoretical studies have found that the concentration variations within a certain range have a prominent effect on inter-mineral equilibrium isotope fractionation (103lnα). Based on the density functional theory, we investigated how the average Ca–O bond length and the reduced partition function ratios (103lnβ) and 103lnα of 44Ca/40Ca in forsterite (Fo) are affected by its Ca concentration...
Naturally occurring carbonates have a wide variation in Mg and Ca contents. Using the density-functional-theory calculations, this study examines the effect of Mg and Ca concentrations on bond lengths and equilibrium fractionation factors of Mg-Ca isotopes among calcite-type carbonate minerals (MgxCa1−xCO3). Mg content x and Ca content (1−x) of the investigated carbonate minerals range from 1/12 to...
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