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Atomistic simulations of the experimental W L$_3$-edge extended X-rayabsorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performedusing classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods.The MD-EXAFS method based on the results of MD simulations allowed us to accessthe structural information, encoded in EXAFS, beyond the first coordinationshell and to validate the accuracy of two interaction potential models - theembedded atom model potential and the second nearest-neighbor modified embeddedatom method potential. The RMC-EXAFS method was used for more elaborateanalysis of the EXAFS data giving access to thermal disorder effects. Theresults of both methods suggest that the correlation in atomic motion in bcctungsten becomes negligible above 8 {\AA}. This fact allowed us to use theEXAFS data to determine not only mean-square relative displacements of atomicW-W pair motion but also mean-square displacements of individual tungstenatoms, which are usually accessible from diffraction data only.

modelling and simulation in materials science and engineering

Advanced approach to the local structure reconstruction and theory  validation on the example of the W L$_3$-edge extended X-ray absorption fine  structure of tungsten