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Diffusional Isotope Effect Based on the Transition-State Theory of Interstitial Mechanism in Solids 期刊论文
ACS Earth and Space Chemistry, 2023, 卷号: 7, 页码: 28–40
作者:  Xuefang Li;  Yining Zhang;  Yun Liu
Adobe PDF(3270Kb)  |  收藏  |  浏览/下载:179/0  |  提交时间:2023/05/16
Interstitial Diffusion, Isotope Effect, Transition-state Theory, First-principles Calculations, Helium Diffusion, Forsterite  
First-principles calculations of equilibrium bromine isotope fractionations 期刊论文
Geochimica et Cosmochimica Acta, 2021, 卷号: 297, 页码: 65-81
作者:  Caihong Gao;  Yun Liu
Adobe PDF(1923Kb)  |  收藏  |  浏览/下载:107/0  |  提交时间:2022/02/28
Theoretical studies on the hydrous lower mantle and D″ layer minerals 期刊论文
Earth and Planetary Science Letters, 2019, 卷号: 525, 页码: 1-12
作者:  Jiajun Jiang;Feiwu Zhang
Adobe PDF(3182Kb)  |  收藏  |  浏览/下载:150/0  |  提交时间:2020/10/27
Hydrogen  bridgmanite  post-perovskite  phase Transition  elasticity Property  first-principal  
Equilibrium Mg isotope fractionation among aqueous Mg2+, carbonates, brucite and lizardite: Insights from first-principles molecular dynamics simulations 期刊论文
Geochimica et Cosmochimica Acta, 2019, 卷号: 250, 页码: 117-129
作者:  Wenzhong Wang;  Chen Zhou;  Yun Liu;  Zhongqing Wu;  Fang Huang
Adobe PDF(2233Kb)  |  收藏  |  浏览/下载:153/0  |  提交时间:2020/12/04
Mg Isotopes  Equilibrium Fractionation  Density Functional Theory  First-principles Molecular Dynamics Simulations  Aqueous Mg2++  Concentration Effect  Carbonates  Brucite  
Equilibrium Mg isotope fractionation among aqueous Mg2+, carbonates, brucite and lizardite: Insights from first-principles molecular dynamics simulations 期刊论文
Geochimica et Cosmochimica Acta, 2019, 卷号: 250, 页码: 117-129
作者:  Wenzhong Wang;  Chen Zhou;  Yun Liu;  Zhongqing Wu;  Fang Huang
Adobe PDF(2233Kb)  |  收藏  |  浏览/下载:156/0  |  提交时间:2020/09/21
Mg Isotopes  Equilibrium Fractionation  Density Functional Theory  First-principles Molecular Dynamics Simulations  Aqueous mg2+concentration Effect  Carbonates  Brucite  
A metastable Fo-III wedge in cold slabs subducted to the lower part of the mantle transition zone: A hypothesis based on first-principles simualtions 期刊论文
Minerals, 2019, 卷号: 9, 期号: 3, 页码: 1-29
作者:  Yining Zhang;  Yanyao Zhang;  Yun Liu;  Xi Liu
Adobe PDF(9979Kb)  |  收藏  |  浏览/下载:150/0  |  提交时间:2020/09/02
Cold Slabs  Crystallographic Feature And Structural Evolution  FIrst-principles Simulation  Metastable Olivine Wedge  Metastable Fo-iii Wedge  Thermodynamic Properties  mantle Transition Zone  
Open spin levels effect in the localized states on nanosilicon doped with oxygen under the magnetic moment of metal atoms 期刊论文
Physica B: Condensed Matter, 2019, 卷号: 553, 页码: 169-173
作者:  Zhong-Mei Huang;  Wei-Qi Huang;  Shi-Rong Liu;  Xue-Ke Wu
Adobe PDF(1745Kb)  |  收藏  |  浏览/下载:261/0  |  提交时间:2019/06/12
Spintronics Of Silicon  open Spin Levels  localized States  localized States  surface Of Nanosilicon  adsorbed Metal Atoms  
Theoretical calculation of equilibrium Mg isotope fractionations between minerals and aqueous solutions 期刊论文
Chemical Geology, 2018, 卷号: 488, 页码: 62-75
作者:  Caihong Gao;  Xiaobin Cao;  Qi Liu;  Yuhong Yang;  Siting Zhang;  Yuyang He;  Mao Tang;  Yun Liu
Adobe PDF(2618Kb)  |  收藏  |  浏览/下载:223/0  |  提交时间:2019/05/17
Mg Isotope Fractionation  solid And Solution  quantum Chemistry Method  vvcm  
Zinc isotope fractionation under vaporization processes and in aqueous solutions 期刊论文
Acta Geochim, 2018, 卷号: 37, 期号: 5, 页码: 663–675
作者:  Jixi Zhang;Yun Liu
Adobe PDF(5998Kb)  |  收藏  |  浏览/下载:163/0  |  提交时间:2020/10/29
Evaporation Process  zInc Isotope  kInetic Isotope Fractionation  equilibrium Fractionation  zInc Species In Solution  
B,C,N与Pd共掺杂钛酸钡电子结构 期刊论文
苏州科技大学学报(自然科学版), 2018, 期号: 3, 页码: 27-31
作者:  滕状;   马春兰;   陈高远;   张飞武
Adobe PDF(2217Kb)  |  收藏  |  浏览/下载:161/0  |  提交时间:2019/06/13
钛酸钡  掺杂  钙钛矿  带隙