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Title: The alloying element dependence of the local lattice deformation and the elastic properties of Ni{sub 3}Al: A molecular dynamics simulation

Molecular dynamics (MD) together with the modified analytical embedded atom method (MAEAM) is employed to study the alloying elements (Re, Ru, Co, and Ta) dependence of the elastic properties of L1{sub 2}-Ni{sub 3}Al. The investigations indicate that the calculated elastic properties of Ni{sub 3}Al are in reasonable agreement with the previous results. The substituting formation energies of the alloying elements in Ni{sub 3}Al are calculated to determine the site preference. It is found out that Re, Ru, and Ta atoms prefer to occupy the Al sites, and the Co atom prefers to occupy the Ni site. Based on Re, Ru, and Ta substituting the 1st, 2nd, 3rd, and 4th nearest-neighbor atoms, we ascertain that the substituting manners of these alloying elements have a decisive effect on the bulk modulus and the local crystal lattice of Ni{sub 3}Al. Moreover, for Re, the bonding interaction plays a predominant role in the improvement in the bulk modulus of Ni{sub 3}Al, whereas the size effect of Ru and Ta on the improvement in the bulk modulus is more obvious. Finally, the potential reasons of which the alloying elements enhance the bulk modulus are discussed in details.
Authors:
 [1] ;  [2] ;  [1]
  1. College of Materials Science and Engineering, Hunan University, Changsha 410082 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22273554
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM; ATOMS; BONDING; COMPUTERIZED SIMULATION; CRYSTAL LATTICES; DEFORMATION; ELASTICITY; FORMATION HEAT; INTERMETALLIC COMPOUNDS; MOLECULAR DYNAMICS METHOD; NICKEL