Theoretical study of kinetic isotope eff ects for vacancy diff usion of impurity in solids
作者机构：Research Center for Planetary Science College of Earth and Planetary Sciences Chengdu University of Technology State Key Laboratory of Ore Deposit Geochemistry Institute of Geochemistry Chinese Academy of Sciences CAS Center for Excellence in Comparative Planetology
出 版 物：《Acta Geochimica》 (地球化学学报(英文版))
年 卷 期：2024年第43卷第05期
页 面：959-970页
核心收录：
学科分类：070902[理学-地球化学] 0709[理学-地质学] 07[理学] 0708[理学-地球物理学]
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)
主 题：Vacancy diff usion Diff usional isotope eff ect Statistical mechanics
摘 要：Theoreticalstudiesofthediff usionalisotope eff ect 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 defi nition of the diff usion coe ffi cient (D), a new theoretical framework for calculating the diff usional isotope eff ect(DIE(v))(intermsofD*/D)forvacancy-mediated impurity diff usion 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 *** calculatedDIE(v)values of199 Au/195 Au and60 Co/57 Co during diff usion 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.
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