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

IF 1.4 4区 地球科学 Q3 GEOCHEMISTRY & GEOPHYSICS Acta Geochimica Pub Date : 2024-06-13 DOI:10.1007/s11631-024-00706-1
Yuxi Jing, Xuefang Li, Yun Liu
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Abstract

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 spectrometers, isotopic data of mineral grains are rapidly accumulated. 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 vibration 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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固体中杂质空位扩散的动力学同位素效应理论研究
对固体中扩散同位素效应的理论研究仍停留在二十世纪六七十年代。随着高空间分辨率质谱仪的发展,矿物颗粒的同位素数据迅速积累。要从这些数据中挖掘信息,迫切需要分子水平的理论模型。基于扩散系数(D)的微观定义,研究人员在统计力学形式主义的基础上,为计算固体中空位介导的杂质扩散的扩散同位素效应(DIE(v))(以 D*/D 表示)提供了一个新的理论框架。新推导出的方程表明,只要获得同位素取代固体的振动频率,就能轻松计算出 DIE(v)。计算出的 199Au/195Au 和 60Co/57Co 在铜和金金属中扩散时的 DIE(v) 值与实验数据相比误差均在 1%以内,这表明该理论模型是合理而精确的。
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来源期刊
Acta Geochimica
Acta Geochimica GEOCHEMISTRY & GEOPHYSICS-
CiteScore
2.80
自引率
6.20%
发文量
1134
期刊介绍: Acta Geochimica serves as the international forum for essential research on geochemistry, the science that uses the tools and principles of chemistry to explain the mechanisms behind major geological systems such as the Earth‘s crust, its oceans and the entire Solar System, as well as a number of processes including mantle convection, the formation of planets and the origins of granite and basalt. The journal focuses on, but is not limited to the following aspects: • Cosmochemistry • Mantle Geochemistry • Ore-deposit Geochemistry • Organic Geochemistry • Environmental Geochemistry • Computational Geochemistry • Isotope Geochemistry • NanoGeochemistry All research articles published in this journal have undergone rigorous peer review. In addition to original research articles, Acta Geochimica publishes reviews and short communications, aiming to rapidly disseminate the research results of timely interest, and comprehensive reviews of emerging topics in all the areas of geochemistry.
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