Core level shifts in Cu–Pd alloys as a function of bulk composition and structure

Jacob R. Boes, Peter Kondratyuk, Chunrong Yin, James B. Miller, Andrew J. Gellman, John R. Kitchin
  • Surface Science, October 2015, Elsevier
  • DOI: 10.1016/j.susc.2015.02.011

Calculated x-ray photoelectron spectroscopy core level shifts for alloys

What is it about?

The crystal structure of a metal alloy can change with its composition, but this can be difficult to detect. We show how to detect these changes in a composition gradient Cu-Pd alloy film using a combination of experimental measurements and density functional theory computations.


Professor John R Kitchin (Author)
Carnegie Mellon University

X-ray photoelectron spectroscopy on alloys can be difficult to interpret. The core level shifts may be positive or negative. Furthermore, strain effects may drive the shifts in one direction, whereas chemical effects may drive it the opposite direction. In this work we utilize density functional theory to calculate these contributions. Those results are used to interpret experimental measures of XPS on a composition alloy gradient film. We were able to identify the origin of an anomaly in the core-level shifts in a composition region where the B2 phase forms. The combination of experiment and theory enabled us to more clearly interpret the results.

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The following have contributed to this page: Professor John R Kitchin and Jacob R Boes