A first-principles study of helium diffusion in quartz and coesite under high pressure up to 12GPa

作     者：Hong Liu Lingling Wang Shuchen Li Yaochun Yang Hua Tian Fengxia Sun Chaowen Xu Lei Liu Yi Li Yueju Cui Ying Li Jijun Zhao Hong Liu;Lingling Wang;Shuchen Li;Yaochun Yang;Hua Tian;Fengxia Sun;Chaowen Xu;Lei Liu;Yi Li;Yueju Cui;Ying Li;Jijun Zhao

作者机构：United Laboratory of High-Pressure Physics and Earthquake ScienceKey Laboratory of Earthquake PredictionInstitute of Earthquake ForecastingCEABeijing 100036China Key Laboratory of Materials Modification by LaserIon and Electron Beams(Dalian University of Technology)Ministry of EducationDalian 116024China College of Information Engineering and Computer Science(Tai Yuan University of Technology)Taiyuan 030024China 

出 版 物：《Geoscience Frontiers》 (地学前缘（英文版）)

年 卷 期：2021年第12卷第2期

页      面：1001-1009页

核心收录：

学科分类：070904[理学-构造地质学] 0709[理学-地质学] 07[理学] 

基　　金：the National Natural Science Foundation of China(Grant Nos.41174071,41573121) the open Foundation of the United Laboratory of High-Pressure Physics and Earthquake Science(Grant Nos.2019HPPES06 and 2019HPPES07) the Special Found of the Institute of Earthquake Forecasting,China Earthquake Administration(2018IEF010204) Key Laboratory of Earthquake Prediction,Institute pf Earthquake Forecasting,China Earthquake Administration(2017KLEP03) 

主　　题：Helium Diffusion Quartz Coesite High pressure 

摘      要：Helium diffusion in mantle minerals is crucial for understanding mantle structure and the dynamic processes of Earth s *** this paper,we report helium incorporation and the mechanism of its diffusion in perfect crystals of quartz and *** diffusion pathways,activation energies(Ea),and frequency factors of helium under ambient and high pressure conditions were calculated using Density Functional Theory(DFT)and the climbing image nudged elastic band(CI-NEB)*** calculated diffusive coefficients of He in the quartz in different orientations are:D[100]=1.24×10^(−6)exp.(−26.83 kJ/mol/RT)m^(2)/s D[010]=1.11×10^(−6)exp.(−31.60 kJ/mol/RT)m^(2)/*** in the coesite:D[100]=3.00×10^(−7)exp.(−33.79 kJ/mol/RT)m^(2)/s D[001]=2.21×10^(−6)exp.(−18.33 kJ/mol/RT)m^(2)/*** calculated results indicate that diffusivity of helium is anisotropic in both quartz and coesite and that the degree of anisotropy is much more pronounced in *** diffusion behavior in coesite under high pressures was *** activation energies increased with pressure:Ea[100]increased from 33.79 kJ/mol to 58.36 kJ/mol,and Ea[001]increased from 18.33 kJ/mol to 48.87 kJ/mol as pressure increased from0 GPa to 12 *** calculations showed that helium is not be quantitatively retained in silica at typical surface temperatures on Earth,which is consistent with the findings from previous *** results have implications for discussion of the Earth s mantle evolution and for recognition thermal histories of ultra-high pressure(UHP)metamorphic terranes.