Abstract
A new method is described to calculate layer-dependent effective pair interactions (EPI's) at alloy surfaces starting from electronic structure data for the constituent species. At a fixed temperature, these EPI's determine the concentration profile parallel to the surface, but in turn are themselves dependent upon the concentration in each layer. Thus they have to be calculated in a combined statistical-mechanical/electronic structure formalism that must be iterated to self-consistency. The method discussed here is based on a real-space configurational averaging procedure applied to a tight-binding Hamiltonian. Results for CucNi1 − c are discussed qualitatively and found to be in good agreement with experiment.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
