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Title: Synergistic effect of alloying elements doping and external pressure on the elastic property of Ni{sub 3}Al: A first-principles study

In this paper, the basic electronic structures and elastic properties of Ni{sub 3}Al doping with alloying elements (Re, Cr, and Mo) under different pressures have been investigated using first-principles calculations based on density functional theory. It is shown that both alloying elements and external applied pressure contribute positively to the elastic properties of Ni{sub 3}Al, and the configurations of the compounds remain almost unchanged. The calculated elastic constants and moduli increase linearly with the pressure increasing from 0 and 40 GPa. Among the alloying elements studied in the present work, Re exhibits the most significant effect compared with the other elements, showing its practical importance. Especially, if both alloying elements doping and pressure effects are considered simultaneously, which has not been considered previously, the studied compounds exhibit an even better elastic property than the simple superposition of the two influences. Such synergistic effect demonstrates promising applications of Ni-based single crystal superalloys in possible extreme mechanical environments.
Authors:
; ;  [1] ;  [2]
  1. Department of Engineering Mechanics, Northwestern Polytechnical University, Xi’an 710072 (China)
  2. Integrated Materials Design Centre (IMDC), School of Chemical Engineering, University of New South Wales, Sydney, NSW 2052 (Australia)
Publication Date:
OSTI Identifier:
22493948
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 7; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALUMINIUM ALLOYS; CHROMIUM ADDITIONS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRONIC STRUCTURE; HEAT RESISTING ALLOYS; MOLYBDENUM ADDITIONS; MONOCRYSTALS; NICKEL BASE ALLOYS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; RHENIUM ADDITIONS; YOUNG MODULUS