Influence of changes in the valence electronic configuration on theKβ-to-Kαx-ray intensity ratios of the3dtransition metals

Abstract

Very extensive multiconfiguration Dirac-Fock calculations including the transverse ͑Breit͒ interaction and quantum electrodynamics corrections have been carried out for all 3d transition metals to explain reliably the dependence of K␤-to-K␣ x-ray intensity ratios on the changes in configurations of the valence electrons. For all considered atoms the greatest values of the K␤-to-K␣ intensity ratios are for 3d mϪ2 4s 2 configuration type, then for 3d mϪ1 4s 1 , and the smallest values are for 3d m type. It has been found that for each type of electronic configuration the K␤-to-K␣ intensity ratios increase evidently with the atomic number and for a particular atom they are quite sensitive to the changes of the valence electronic configuration. The greatest relative increase of the K␤-to-K␣ intensity ratios ͑4%͒ as a result of transition from electronic configuration of the 3d mϪ1 4s 1 type to the 3d mϪ2 4s 2 type takes place for Sc and the smallest relative increase ͑2%͒ takes place for Cu. The presented results make it possible to carry out reliable interpretation of various experimental K␤-to-K␣ x-ray intensity ratios for 3d transition metals in their compounds and alloys and can also provide quantitative information about the changes of the valence electronic configurations of these metals in considered systems.

Experimental determination of the x-ray atomic fundamental parameters of nickel

“…The obtained values were found to be in excellent agreement within the experimental uncertainties. Theoretical predictions of Scofield [39] and Polasik [40] as well as the semi-empirical values from Schönfeld and Janssen [37] are consistent or nearly consistent with the present data. Tabulated values of Elam [33] and CXRO [34], however, are discrepant.…”

“…Kβ/Kα Kβ 1,3 /Kα 1,2 UNIFR 0.133 (7) 0.129(7) PTB 0.132(6) UNIKY 0.128(13)* Hölzer [35] 0.147(5) Ertugral [36] 0.133(3) Elam [33] 0.146 0.145 CXRO [34] 0.113 Schönfeld [37] 0.138 (1) Scofield [38] 0.123 Scofield [39] 0.140 0.136 Polasik [40] 0.136 …”

Radiative and Auger Decay Data for Modeling Nickel K Lines

“…In Figure 7 our computed K/ K line ratios for N ¼ 27 are compared with the solid-state measurements (Salem et al 1972;Slivinsky & Ebert 1972;Berenyi et al 1978;Rao et al 1986;Perujo et al 1987;Hölzer et al 1997;Raj et al 2001) and other theoretical values (Scofield 1974;Polasik 1998). The bulk of the experimental (Scofield 1974).…”

A study of K shell X-ray intensity ratios of NixCr1−x alloys in external magnetic field and determination of effective atomic numbers of these alloys

“…intensity ratio) are significant for examining the valance electronic structure of 3d metals in various alloys and compounds. It was reported that Kβ/Kα intensity ratios depend on chemical effects of compounds (Tamaki et al, 1979;Brunner et al, 1982;Mukoyama et al, 1986;Küçükönder et al, 1993; 1993; Chang et al 1994;Polasik, 1998;Raj et al, 1998Raj et al, , 2002 and alloys (Bhuinya and Padhi, 1992, Padhi et al, 1995Han and Demir, 2009;Aylıkçı et al, 2010) of 3d transitions elements. This dependence can be clarified as the result of the changes of the 3d electron population of the transition metal because of chemical/ solid state effects, which modify 3p orbitals more than 2p orbitals resulting in a change in the Kβ/Kα X-ray intensity ratio of the metal .…”

“…Comparison of the experimental Kβ-to-Kα X-ray intensity ratio values with the theoretical values obtained from the multiconfiguration Dirac-Fock (MCDF) calculations for various valence-electronic configurations is a convenient method for determining the valence-electronic configurations of the 3d-transition metals in alloys and compounds. This method was worked out and tested for the valence-electronic configuration of various 3d-transition metals in some earlier works (Polasik, 1998;Mukoyama et al, 2000). The MCDF method has been mainly developed by Grant and co-workers and is described in detail (Grant, 1970, 1974, 1984, Hata and Grant, 1983and Dyall et al, 1989.…”