Journal
CHEMICAL PHYSICS LETTERS
Volume 832, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2023.140895
Keywords
First principles; Adhesion; Interfaces; Electronic structure; Alloying elements
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The influence of some alloying elements on the adhesion work and electron structure of the Cu/Mo interface was investigated. The introduction of elements such as W, Cr, and Nb was found to improve the interface adhesion work, while Y and Ni had an unfavorable effect. The overlap states between W-d and Cu-d were larger and stronger compared to those between Mo-d and Cu-d, whereas the reverse was true for the overlap states between Y-d and Cu-d.
The influence of some alloying elements on the adhesion work and electron structure of the Cu/Mo interface was investigated by first-principles calculation. The results show that the work of Cu/Mo interface adhesion can be improved as some elements are introduced, such as W, Cr, and Nb. However, some other elements are unfavorable to the interface adhesion work, such as Y and Ni. The overlap region of states is large and the overlap peaks are strong between W-d and Cu-d compared with those between Mo-d and Cu-d. The reverse is true for the overlap states between Y-d and Cu-d.
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