Cu segregation at α-Al (1 1 1)/δ′-Al3Li (1 1 1) interface

Jian-Gang Yao (), Rong-Kai Pan, Yong Jiang, Deng-Feng Yin () and Hua Wang
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Jian-Gang Yao: College of Engineering, Yantai Nanshan University
Rong-Kai Pan: College of Engineering, Yantai Nanshan University
Yong Jiang: College of Engineering, Yantai Nanshan University
Deng-Feng Yin: College of Engineering, Yantai Nanshan University
Hua Wang: Materials School, Central South University

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 10, 1-6

Abstract: Abstract Segregation behaviors of Cu at α-Al (1 1 1) (1 1 1)/ δ′-Al3Li (1 1 1) interface were investigated with the first-principle pseudopotential plane-wave method. The results show that the most stable atomic coordination relations for α-Al (1 1 1)/δ′-Al3Li (1 1 1) interface is the structure of which the ABC stacking order of FCC lattice along (1 1 1) direction is kept at both two interfaces of Al and Al3Li phases. At 1/4 ML coverage, Cu atom is inclined to be segregated at α-Al (1 1 1)/δ′-Al3Li (1 1 1) interface by adopting the interstitial rather than the substitution mode. The favorite interstitial site is the position where Cu atom is surrounded by three symmetrical Al atoms. Based on the calculation of separation work, we predicted that interstitial Cu can effectively improve the strength of the whole interface region, especially the area inside Al matrix, this is in agreement with the experimental results.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1140/epjb/e2018-90274-6

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