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Density functional theory (dft) calculation and ab initio molecular dynamics (aimd) are combined to investigate the crn oxidation mechanism Action of lubrication additives in the case of uncoated steel surfaces, including the type and mechanism of tribofilm formation is well known and unde… The method only requires the user to provide a structural model for the material under study to obtain an xps prediction within seconds

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Our new tool is freely available online through the xps prediction server. The current study focuses on the dos structure, whose similarity makes it admissible to confront xps and dft data related to bulk material and a suitable unit cell, respectively, omitting the vdw correlation. The procedure of a coordinated xps and dft study being highlighted can provide a deeper insight into the mechanism of wear performance of the material, thus facilitating the development of advanced composites.

The cr 2p3/2 spectrum of chromium nitride (crn) can be fit using the following peak shape parameters (for a 20 ev pass energy spectrum)

Note that other reports suggest a higher binding energy position of up to 576 ev [1,2].