Helium diffusion in pure hematite (-Fe2O3) for thermochronometric applications : a theoritical multi-scale study

Abstract : He diffusion coefficient in iron oxide α-hematite crystal has been determined using computational multi-scale approach in the purpose of geological dating as He is produced during U-Th-Sm decay in this mineral. Natural hematite samples are generally made of nanometric to micrometric scale crystals leading to the difficulty to determine the total He diffusion behavior. A multi-scale theoretical approach will so bring new information on the He diffusion coefficient in 3D. Investigations, at microscopic scale, of helium insertion and atomic jumps into hematite crystal have been performed by DFT and transition state theory. The minimum path energy of helium migration between interstitial sites and its position at transition state are determined by the climbing image-Nudged Elastic Band method.
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Journal of Theoretical and Computational Chemistry, World Scientific Publishing, 2017, 1099: (21-28 (IF 1,403).)
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https://hal.archives-ouvertes.fr/hal-01426364
Contributeur : Kim Ho <>
Soumis le : mercredi 4 janvier 2017 - 14:18:22
Dernière modification le : jeudi 11 janvier 2018 - 06:26:04

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  • HAL Id : hal-01426364, version 1

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H. Balout, Jérôme Roques, Cécile Gautheron, L. Tassan-Got, D. Mbongo Djimbi. Helium diffusion in pure hematite (-Fe2O3) for thermochronometric applications : a theoritical multi-scale study . Journal of Theoretical and Computational Chemistry, World Scientific Publishing, 2017, 1099: (21-28 (IF 1,403).). 〈hal-01426364〉

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