Comparative study of embedded-atom methods applied to the reactivity in the Ni–Al system

Abstract

Structural, thermodynamic, atomic and thermal transport properties of solid and liquid phases of the Ni–Al system were studied by means of MD simulations using three embedded-atom method (EAM) potentials developed by Mishin and colleagues (Mishin et al 2002 Phys. Rev. B 65 224114; Mishin 2004 Acta Mater. 52 145167; Purja Pun and Mishin 2009 Phil. Mag. 89 32453267). The extracted properties (lattice parameter, enthalpy, heat capacity, mass diffusivity and thermal conductivity) were compared with experimental data. The limitations of EAM potentials for studying different aspects of reactivity were assessed for each potential separately.

SHS in Ni/Al Nanofoils: A Review of Experiments and Molecular Dynamics Simulations

“…As an example, three different versions of an Ni‐Al potential developed by Mishin and co‐workers were considered in ref. . All versions reproduce well the structural properties of the solid and liquid phases and the composition dependence of the atomic volume in the liquid phase.…”

“…The extrapolation of the interface velocity to zero velocity also gives the melting temperature of the system. This approach have been used by Turlo et al in order to obtain the melting temperatures of the pure Ni and Al, and of the NiAl and Ni 3 Al intermetallic phases for three different interatomic potentials.…”

“…Turlo et al performed a systematic investigation of the different bulk properties, such as lattice parameter, enthalpy, mass diffusivity, thermal conductivity, etc., for three different interatomic potentials. They have compared an extracted MD data with available experimental data and determined the limitations of the EAM potentials for studying different aspects of reactivity in the Ni/Al RMNFs.…”

Molecular Dynamics Studies in Nanojoining: Self-Propagating Reaction in Ni/Al Nanocomposites

“…The computed velocity is 17 m/s. The width of the conduction zone can be estimated as , where the thermal diffusivity m 2 /s is evaluated at 300 K (Ref 20 ). For the measured velocity, the preheated zone, nm, remains smaller than the total length of the system.…”

“…Since 2015, we have been engaged in the ongoing development of an original method simulating self-propagating reactions by means of molecular dynamics simulations (MD). In this paper, which focuses on complex Ni/Al nanofoils, we give only the broad outline of the simulation procedure and advise readers to refer to our previously published papers for specific details (Ref 17 , 19 , 20 ). Simulations were performed using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) (Ref 21 ) and the embedded atom method (EAM) potential fitted for Ni-Al by Purja Pun and Mishin (Ref 22 ).…”