Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al–Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation

Abstract

Understanding the tensile mechanical properties of Al–Er alloys at the atomic scale is essential, and molecular dynamics (MD) simulations offer valuable insights. However, these simulations are constrained by the unavailability of suitable interatomic potentials. In this study, the deep potential (DP) approach, aided by high-throughput first-principles calculations, was utilized to develop an Al–Er interatomic potential specifically for MD simulations. Systematic comparisons between the physical properties (e.g., energy-volume curves, melting point, elastic constants) predicted by the DP model and those obtained from density functional theory (DFT) demonstrated that the developed DP model for Al–Er alloys possesses reliable predictive capabilities while retaining DFT-level accuracy. Our findings confirm that Al₃Er, Al₂Er, and AlEr₂ exhibit mechanical stability. The calculated melting point of Al₃Er (1398 K) shows a 57 K deviation from the experimental value (1341 K). With the Er content increasing from 0.01% to 0.064 at.% in Al–Er alloys, the grain boundary (GB) concentration of Er atoms increases from 0.03 to 0.07% following Monte Carlo (MC) annealing optimization. The Al-0.05 at.%Er alloy exhibits the highest yield strength, with an increase of 0.128 GPa (6.1%) compared to pure Al. For Al-0.05 at.%Er alloys with varying average grain sizes, the GB concentration of Er atoms increases by about 1.4–1.6 times after MC annealing compared to the average Er content. Additionally, the Al–Er alloys reach the peak yield strength of 2.214 GPa when the average grain size is 11.72 nm. The GB segregation of Er atoms lowers the system energy and thus enhances stability. Notable changes in the segregation behavior of Er atoms were observed with increasing Er concentration and decreasing grain size. These results would facilitate the understanding of the mechanical characteristics of Al–Er alloys and offer a theoretical basis for developing advanced nanopolycrystalline Al–Er alloys.