Study of the doping effect on mechanical properties and thermal stability of Ni₃Al−Cr alloy by molecular dynamic simulation

Laboratory of molecular Chemistry, Materials and Catalysis, Sultan Moulay Slimane University, Faculty of Sciences and Technology, B.P.523, 23000, Beni-Mellal, Morocco

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Abstract

Atomic-scale structural analysis has clearly demonstrated the important role of nickel-based materials in providing cohesion. In this paper, we present a theoretical study of pure Ni₃Al doped with various percentages of chrome (Cr), and we conducted deformation by traction studies using molecular dynamics simulation. We subsequently performed a simulation of Ni₃Al doped with 10% Cr at various temperatures. For each temperature, we performed relaxation followed by dynamics (NPT) to determine the volume over a temperature range of 300–1000 K. The simulation was carried out using the LAMMPS program with a Modified Embedded Atom Method (MEAM) potential for the Cr-Ni-Al system. The use of MD to model the Ni₃Al alloy with an FCC structure doped with various levels of Cr makes it possible to anticipate deformation processes and evaluate mechanical characteristics. This method highlights the impact of chromium on the ductility of the material at a fixed temperature (300K). Furthermore, analysis of volumetric behavior as a function of temperature demonstrates a nearly linear increase in volume, typical of standard thermal expansion. The results imply that the Ni₃Al alloy's ductility at high temperatures is enhanced by the addition of 10% Cr.