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Overview and calculation of X‐ray K‐shell transition yields for comprehensive data libraries
X-Ray Spectrometry ( IF 1.5 ) Pub Date : 2020-01-03 , DOI: 10.1002/xrs.3123
L. Martins 1 , P. Amaro 1 , S. Pessanha 1 , M. Guerra 1 , J. Machado 1 , M. L. Carvalho 1 , J. P. Santos 1 , P. Indelicato 2
Affiliation  

The simulation of atomic relaxation relies on data libraries with tabulated partial fluorescence yield values of radiative transitions, commonly derived from the Evaluated Atomic Data Library (EADL). However, recent studies support that the data library EADL could be improved by adopting Scofield's Hartree‐Fock calculations instead of current Scofield's Hartree‐Slater calculations. This work presents a bibliography overview of relevant atomic parameter values in order to verify the partial fluorescence yields presented in EADL. The references include libraries and articles, in which the atomic parameter values were theoretically calculated, experimentally measured, or obtained with semi‐empirical and empirical fitting formulas. We present a comparison of total K‐shell fluorescence yields and partial K‐L2, K‐L3, K‐M2, K‐M3 fluorescence yields that are either obtained directly from its references, or are derived from atomic parameters presented in these references. Additionally, we obtain comprehensive partial fluorescence yield values from the combination of semi‐empirical and empirical fitting functions from different references. The comparisons performed in this work confirm that total K‐shell, partial K‐L2, and partial K‐L3 fluorescence yield values, obtained from Scofield's Dirac‐Slater calculations have better agreement with the most recent empirical values. Partial K‐M2, and partial K‐M3 fluorescence yield values obtained from Scofield's Dirac‐Fock calculation have better agreement with the most recent empirical values. Therefore, further studies should be performed before changing the EADL data library.

中文翻译:

全面数据库的X射线K壳过渡产率概述和计算

原子弛豫的模拟依赖于数据库,该数据库具有通常由“评估的原子数据库”(EADL)得出的辐射跃迁的列表化部分荧光产率值。但是,最近的研究支持通过采用Scofield的Hartree-Fock计算代替当前Scofield的Hartree-Slater计算,可以改进数据库EADL。这项工作提供了有关原子参数值的书目概述,以验证EADL中显示的部分荧光产量。参考文献包括库和文章,其中原子参数值是从理论上计算,实验测量或通过半经验和经验拟合公式获得的。我们比较了总的K壳荧光产量和部分K-L 23,K‐M 2,K‐M 3荧光产量可直接从其参考文献获得,也可从这些参考文献中提供的原子参数得出。另外,我们从不同参考文献的半经验和经验拟合函数的组合中获得了综合的部分荧光产量值。通过这项工作进行的比较证实,从Scofield的Dirac-Slater计算获得的总K壳层,部分K-L 2和部分K-L 3荧光产率值与最新的经验值具有更好的一致性。部分K‐M 2和部分K‐M 3通过Scofield的Dirac-Fock计算获得的荧光产量值与最新的经验值具有更好的一致性。因此,应在更改EADL数据库之前进行进一步的研究。
更新日期:2020-01-03
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