Theoretical study of kinetic isotope effects for vacancy diffusion of impurity in solids  

作　　者：Yuxi Jing Xuefang Li Yun Liu 

机构地区：[1]Research Center for Planetary Science,College of Earth and Planetary Sciences,Chengdu University of Technology,Chengdu 610059,China [2]State Key Laboratory of Ore Deposit Geochemistry,Institute of Geochemistry,Chinese Academy of Sciences,Guiyang 550081,China [3]CAS Center for Excellence in Comparative Planetology,Hefei 230026,China

出　　处：《Acta Geochimica》2024年第5期959-970,共12页地球化学学报（英文）

基　　金：suppor ted by Chinese NSF projects(42173021,41873024,42130114);the strategic priority research program(B)of CAS(XDB41000000);the preresearch Project on Civil Aerospace Technologies No.D020202 funded by the Chinese National Space Administration(CNSA);Guizhou Provincial 2021 Science and Technology Subsidies(No.GZ2021SIG)。

摘　　要：Theoretical studies of the diffusionalisotope effect in solids are still stuck in the 1960s and 1970s.With the development of high spatial resolution mass spectrometers,isotopic data of mineral grains are rapidly accumulated.To dig up information from these data,molecularlevel theoretical models are urgently needed.Based on the microscopic definition of the diffusion coe fficient(D),a new theoretical framework for calculating the diffusional isotope effect(DIE(v))(intermsofD*/D)forvacancy-mediated impurity diffusion in solids is provided based on statistical mechanics formalism.The newly derived equation shows that theDIE(v)can be easily calculated as long as the vibration frequencies of isotope-substituted solids are obtained.The calculatedDIE(v)values of^(199)Au/^(195)Au and^(60)Co/^(57)Co during diffusion in Cu and Au metals are all within 1%of errors compared to the experimental data,which shows that this theoretical model is reasonable and precise.

关 键 词：Vacancy diffusion Diffusional isotope effect Statistical mechanics 

分 类 号：P597[天文地球—地球化学]