First-principles studies of Al-Ni intermetallic compounds

Journal Article · Thu Oct 15 00:00:00 EDT 2009 · Journal of Solid State Chemistry

OSTI ID:21372330

Dongmin, Shi ^[1]; Melnik, Roderick ^[2]; Shan, Yao; Tingju, Li ^[1]

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1. School of Materials Science and Engineering, Dalian University of Technology, Dalian 116023 (China)
2. M2NeT Lab, Wilfrid Laurier University, Waterloo, 75 University Ave. West, Ontario, N2L 3C5 (Canada)

The structural properties, heats of formation, elastic properties, and electronic structures of Al-Ni intermetallic compounds are analyzed here in detail by using density functional theory. Higher calculated absolute values of heats of formation indicate a very strong chemical interaction between Al and Ni for all Al-Ni intermetallic compounds. According to the computational single crystal elastic constants, all the Al-Ni intermetallic compounds considered here are mechanically stable. The polycrystalline elastic modulus and Poisson's ratio have been deduced by using Voigt, Reuss, and Hill (VRH) approximations, and the calculated ratio of shear modulus to bulk modulus indicated that AlNi, Al{sub 3}Ni, AlNi{sub 3} and Al{sub 3}Ni{sub 5} compounds are ductile materials, but Al{sub 4}Ni{sub 3} and Al{sub 3}Ni{sub 2} are brittle materials. With increasing Ni concentration, the bulk modulus of Al-Ni intermetallic compounds increases in a linear manner. The electronic energy band structures confirm that all Al-Ni intermetallic compounds are conductors. - Graphical abstract: Calculated bulk modulus compared to experimental and other theoretical values for the Al-Ni intermetallic compounds.

• OSTI ID: 21372330
• Journal Information: Journal of Solid State Chemistry, Vol. 182, Issue 10; Other Information: DOI: 10.1016/j.jssc.2009.07.026; PII: S0022-4596(09)00340-5; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM ALLOYS
DENSITY FUNCTIONAL METHOD
ELASTICITY
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
FORMATION HEAT
INTERMETALLIC COMPOUNDS
MONOCRYSTALS
NICKEL ALLOYS
POLYCRYSTALS
ALLOYS
CALCULATION METHODS
CRYSTALS
ENTHALPY
MECHANICAL PROPERTIES
PHYSICAL PROPERTIES
REACTION HEAT
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENT ALLOYS
VARIATIONAL METHODS