Table 5 Scaled parameters used in the EXAFS fits that are common for all compositions.

From: Unveiling the local structure of the amorphous metal \(\text {Fe}_{(1-x)}\text {Zr}_x\) combining first-principles-based simulations and modelling of EXAFS spectra

 

From g(r)

EXAFS fit

Fe-Fe

Fe-Zr

Fe-Fe

Fe-Zr

\(R_2/R_1\)

1.08(2)

1.07(3)

1.08

1.07

\(\sigma _1^2/R_1^2\)

0.0018(3)

0.0017(6)

0.0016(2)

\(\sigma _2^2/R_1^2\)

0.0045(20)

0.0035(21)

0.0014(7)

\(N_1/c_B\)

6.4(8)

4.7(2.9)

8(1)

11(2)

\((N_1+N_2)/c_B\)

10.4(0.8)

13.3(1.0)

10.4

13.3

  1. The actual parameters that are used in the EXAFS paths (\(R_2\), \(\sigma ^2_1\). \(\sigma ^2_2\), \(N_1\), and \(N_2\)) are different for all concentrations since they are scaled by either \(R_1^{A-B}\) or the B atom content (\(c_B\)). The errorbars are estimated from the compositional variations. The parameter values are obtained from the fitting to the experimental EXAFS data except those written in italic that were fixed to the value obtained in the Gaussian fitting of the simulated partial radial distribution functions, g(r).
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