Helium diffusion in pure hematite (α-Fe₂O₃) for thermochronometric applications: A theoretical multi-scale study

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• 作者：Hilal Balout^a ; ^b ; Jé ; rô ; me Roques^b ; ^{roques@ipno.in2p2.fr} ; Cé ; cile Gautheron^a ; Laurent Tassan-Got^b ; Duval Mbongo-Djimbi^a ; ^b
• 关键词：Iron oxides ; Hematite ; Interstitial diffusion mechanism ; DFT ; DFT+U ; Kinetic Monte Carlo (KMC) ; Transition State Theory (TST) ; Arrhenius law
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：21-28
• 全文大小：2178 K
• 卷排序：1099

文摘

Hematite structure optimization has been performed. Helium insertion in hematite crystal has been investigated. All the stable sites and their neighboring ones have been identified. All the atomic jump probabilities have been determined. Helium diffusion in hematite at macroscopic scale has been simulated.