首页|Theoretical study of kinetic isotope effects for vacancy diffusion of impurity in solids
Theoretical study of kinetic isotope effects for vacancy diffusion of impurity in solids
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维普
Theoretical studies of the diffusional isotope effect in solids are still stuck in the 1960s and 1970s.With the development of high spatial resolution mass spectrom-eters,isotopic data of mineral grains are rapidly accumu-lated.To dig up information from these data,molecular-level theoretical models are urgently needed.Based on the microscopic definition of the diffusion coefficient(D),a new theoretical framework for calculating the diffusional isotope effect(DIE(v))(in terms of D*/D)for vacancy-mediated impurity diffusion in solids is provided based on statistical mechanics formalism.The newly derived equation shows that the DIE(v)can be easily calculated as long as the vibra-tion frequencies of isotope-substituted solids are obtained.The calculated DIE(v)values of 199Au/195Au and 60Co/57Co 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.
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