Chen's lattice inversion embedded-atom method for Ni—Al alloy

Abstract

The structural properties, the enthalpies of formation, and the mechanical properties of some Ni-Al intermetallic compounds (NiAl, Ni 3 Al, NiAl 3 , Ni 5 Al 3 , Ni 3 Al 4 ) are studied by using Chen's lattice inversion embedded-atom method (CLI-EAM). Our calculated lattice parameters and cohesive energies of Ni-Al compounds are consistent with the experimental and the other EAM results. The results of enthalpy of formation indicate a strong chemical interaction between Ni and Al in the intermetallic compounds. Through analyzing the alloy elastic constants, we find that all the Ni-Al intermetallic compounds discussed are mechanically stable. The bulk moduli of the compounds increase with the increasing Ni concentration. Our results also suggest that NiAl, Ni 3 Al, NiAl 3 , and Ni 5 Al 3 are ductile materials with lower ratios of shear modulus to bulk modulus; while Ni 3 Al 4 is brittle with a higher ratio.

Elastic, Mechanical, and Phonon Behavior of Orpiment Arsenic Trisulfide under Pressure

“…The empirical potentials are the modelling tools for materials because they can yield reasonable results. These kinds of potentials can provide reasonable results of the structures, energies, and elastic and mechanical properties of alloys [15,16] and many other materials [17,18].…”

The ternary Ni—Al—Co embedded-atom-method potential for γ/γ′ Ni-based single-crystal superalloys: Construction and application

“…The empirical potentials can be obtained by different methods, such as fitting experimental or first-principles databases of materials, [12][13][14] and the lattice inversion method. [15][16][17][18][19] The potentials of Co have been proposed by some authors. [20][21][22][23] To continue our previous work on the construction of multielement potentials, the EAM potential of Co is constructed based on the same formula used for the Ni-Al-Re EAM potential.…”

The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd3

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