Study of the doping effect on mechanical properties and thermal stability of <i>Ni</i>₃<i>Al</i>−<i>Cr</i> alloy by molecular dynamic simulation

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 Ni 3 Al doped with various percentages of chrome (Cr), and we conducted deformation by traction studies using molecular dynamics simulation. We subsequently performed a simulation of Ni 3 Al 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 Ni 3 Al 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 Ni 3 Al alloy's ductility at high temperatures is enhanced by the addition of 10% Cr.