日本金属学会誌

J. Japan Inst. Metals, Vol. 73, No. 8 (2009),
pp. 559-565

First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

Ru-Zhi Wang1,2, Masanori Kohyama1, Shingo Tanaka1, Tomoyuki Tamura3 and Shoji Ishibashi3

1Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology, Ikeda 563-8577
2College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, P.R. China
3Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, Tsukuba 305-8568

Abstract:

The stability and interfacial bonding of coincidence tilt and twist grain boundaries (GBs) in Al and Cu have been examined by using the projector-augmented wave method within the density-functional theory. For the {221} Σ = 9 tilt GB, glide models are more stable than mirror models for Al and Cu, and the {001} Σ = 5 twist GBs are more stable than the Σ = 9 tilt GBs for Al and Cu, due to smaller structural distortions. There is a tendency that the boundary energies in Al are substantially smaller than those in Cu. This can be explained by the electronic and atomic behavior of bond reconstruction at the interfaces in Al, due to the covalent nature of Al as observed in the charge density distribution, in contrast to rather simple metallic bonding at Cu GBs. The nature of GBs is discussed with respect to the micro-structural evolution and mechanical properties of metallic micro-crystalline formed by severe plastic deformation.


(Received 2009/3/3)

Keywords:

coincidence boundary, aluminum, copper, first-principles calculation, severe plastic deformation, interfacial bonding


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