Shen, J., Wang, Y., Chen, N. and Wu, Y. (2000) Site preference of ternary additions in Ni3Al - Using first-principle interatomic potentials. Progress in Natural Science: Materials International, 10 (6). pp. 457-62. ISSN 1002-0071

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Abstract

The substitution behavior of ternary additions in Ni3Al is systematically studied using interatomic potentials. The pair potentials between identical and distinct atoms are obtained via strict lattice inversion based on the first-principle cohesive energy curves. Taking long-range interaction into account, the quantitative calculations for the alloys containing various amounts of alloying elements are made by utilizing a relaxed sample averaging method. The relative magnitudes of cohesive energy corresponding to different configurations are used. The calculated results are in good agreement with the results of experiments. Finally, some predictions are made for the substitution behavior of certain alloying elements and some elements in the region of surface and interface that have not been previously studied.

Item Type:	Article
Additional Information:	[1] Progress in Natural Science: Materials International is published by Elsevier B.V. on behalf of the Chinese Materials Research Society since 2008. [2] Prior to 2007, Progress in Natural Science: Materials International was published by Taylor & Francis.
Uncontrolled Keywords:	site preference, Ni3Al, first principle interatomic potential, inverse problem
Subjects:	T Technology > TK Electrical engineering. Electronics Nuclear engineering
Pre-2014 Departments:	School of Engineering School of Engineering > Mobile & Wireless Communications Research Laboratory
Related URLs:	Publisher Publisher Organisation
Last Modified:	14 Oct 2016 09:24
URI:	http://gala.gre.ac.uk/id/eprint/9719

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