Molecular dynamics simulations of nanoparticle sintering in additive nanomanufacturing: insights from sintering mechanisms

Abstract

The sintering behavior of nanoparticles (NPs), which determines the quality of additively nanomanufactured products, differs from conventional understanding established for microparticles. As NPs have a high surface-to-volume ratio, they are subjected to a higher influence from surface tension and a lower melting point than microparticles, resulting in variations in both crystallographic defect-mediated and surface diffusion mechanisms. Meanwhile, the interplay between these controlling mechanisms in NPs has not been well understood, primarily because sintering occurs on the nanosecond timescale, making it an exceptionally transient process. In this work, sintering of both equal and unequal sized Ag and Cu NP doublets with and without misorientation (both tilt and twist) is modeled through molecular dynamics (MD) simulations. The formation and evolution of crystallographic defects, such as vacancies, dislocations, stacking faults, twin boundaries, and grain boundaries, during sintering are investigated. The influence of these defects on plastic deformation and diffusion mechanisms, such as volume diffusion and grain boundary (GB) diffusion, is discussed to elucidate the responsible sintering mechanisms. The surface diffusion mechanism is visualized by using detailed atomic trajectories generated during the sintering process. Finally, the overall effectiveness of all diffusion sintering mechanisms is quantified. This study provides first insights into the complexity and dynamics of NP sintering mechanisms which can aid in the development of accurate predictive models.