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- W4311784538 abstract "It is important to be able to interpret the rapidly growing isotopic diffusion data in mineral grains that are measured using high spatial resolution. Based on previous works, the classical transition-state theory, and quantum statistical mechanics, an atomic theory to evaluate the diffusion coefficient (D) and the kinetic isotope effect (β factor) for the interstitial diffusion mechanism is developed with the unified equations for theoretical calculations. Taking helium diffusion in forsterite as an example, the D and β (4He/3He) were calculated at certain upper mantle conditions (0–20 GPa, 0–1500 °C) based on the developed equations. All parameters needed in our theory were obtained by first-principles calculations. Our calculated results for D at 0 GPa show reasonable agreement with most experimental results, indicating acceptable validity of the developed theory and methods. Meanwhile, possible causes for slight differences between calculations and experimental results at ambient pressure were also explored. We find that the β increases with the increase of temperature, but its pressure dependence is quite limited at least in the case of interstitial helium diffusion in forsterite. Additionally, we confirmed that current widely used simulation protocols with a fixed lattice for diffusion fail to accurately estimate the D values under high pressures due to the neglection of the activation volume. However, we also find that such protocols have almost negligible effects on the β factors for isotope fractionations during diffusion. Finally, potential effects of various approximations and calculation protocols involved in previous studies were carefully evaluated, and we find that some commonly used approximations and techniques are oversimplified and probably lead to significant loss of accuracy, especially at low temperatures (≤∼600 °C). However, it is still quite safe to continue adopting these protocols when dealing with high-temperature problems (e.g., ≥1000 °C)." @default.
- W4311784538 created "2022-12-28" @default.
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- W4311784538 date "2022-12-07" @default.
- W4311784538 modified "2023-10-16" @default.
- W4311784538 title "Diffusional Isotope Effect Based on the Transition-State Theory of Interstitial Mechanism in Solids" @default.
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- W4311784538 doi "https://doi.org/10.1021/acsearthspacechem.2c00110" @default.
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