Evaluation of melting behaviour of Nickel, Titanium, and NiTi alloy using EAM and MEAM type potential

Pressure dependence of the structure of liquid NiTi: a molecular dynamics study

“…The interactions between Ni-Ni, Ni-Ti and Ti-Ti atoms were described by the embedded-atom method (EAM) potential by Zhou et.al. [23], which has been well tested for high-temperature MD simulations [24]. From our previous preliminary calculation, the EAM potential used in this simulation has successfully reproduce the melting point of the eutectic NiTi alloy using two-phase approach with the high accuracy of 94.76% [24].…”

“…[23], which has been well tested for high-temperature MD simulations [24]. From our previous preliminary calculation, the EAM potential used in this simulation has successfully reproduce the melting point of the eutectic NiTi alloy using two-phase approach with the high accuracy of 94.76% [24]. Figure 1 shows the initial configuration of the simulation system containing 16 000 atoms (8000 atoms for both Ni and Ti).…”

Atomistic Simulations of the Crystalline-to-Amorphous Transformation of γ-Al2O3 Nanoparticles: Delicate Interplay between Lattice Distortions, Stresses, and Space Charges

“…The equations of motion were integrated with a time step of 0.1 fs, which is 1 order of magnitude smaller than the usual time step for classical potentials (1 fs). 60,67 To ensure the thermal equilibrium in a canonical ensemble (NVT), 68 a Langevin thermostat, 69 commonly used in COMB3 simulations, 60 was applied with temperature damping parameters of 0.1 fs for Al atoms and 0.05 fs for O atoms. By applying atom-mass-dependent damping parameters for the O and Al atoms, the atom velocity is balanced according to mass-specific frictional drag, making the simulation more stable, particularly for the high-temperature runs.…”

“…Our tests showed that the best compromise between computing time and accuracy of the QeQ procedure during thermal equilibration is achieved by executing it every 100 MD time steps with a precision (i.e., a convergence criterion for QeQ) of 0.01 and every 5 MD time steps with a precision equal to 0.05 (as also applied in ref ). The equations of motion were integrated with a time step of 0.1 fs, which is 1 order of magnitude smaller than the usual time step for classical potentials (1 fs). , To ensure the thermal equilibrium in a canonical ensemble (NVT), a Langevin thermostat, commonly used in COMB3 simulations, was applied with temperature damping parameters of 0.1 fs for Al atoms and 0.05 fs for O atoms. By applying atom-mass-dependent damping parameters for the O and Al atoms, the atom velocity is balanced according to mass-specific frictional drag, making the simulation more stable, particularly for the high-temperature runs.…”