Simulations Reveal Atomic Mechanisms in High-Entropy Alloy Sintering

Shengtao Yin, Deng Pan, and Huakang Bian utilized computational simulations to elucidate the microscopic mechanisms governing the sintering of high-entropy alloy nanoparticles. Published in the Journal of Materials Science, the study focuses on AlCrFeCoNi high-entropy alloys. The primary objective of the work was to address the previously unclear sintering evolution behavior and the poorly understood microscale regulatory mechanisms occurring within the melt-pool-adjacent powder region during the manufacturing process.

To investigate these complex atomic interactions, the study adopted a dual-methodological approach combining Computational Fluid Dynamics and embedded-atom method molecular dynamics simulations. This comprehensive framework allowed the researchers to systematically examine the sintering behavior of high-entropy alloy nanoparticles under a variety of controlled conditions. The simulations specifically varied temperature, particle size, and grain boundary conditions to isolate the effects of different physical parameters on the sintering process.

The simulated sintering process was identified as undergoing two critical stages: initial particle contact and stable sintering neck growth. Throughout these stages, surface and grain-boundary atomic transport dominated the atomic migration mechanisms. The simulations demonstrated that the neck growth rate increases significantly with rising temperature, highlighting the thermal sensitivity of the sintering process.

Grain boundaries were found to effectively alter atomic migration, playing a pivotal role in the overall sintering dynamics. Furthermore, the study revealed that particle morphology and microparticle doping jointly determine the degree of sintering achieved.

A particularly prominent finding was the regulatory effect of aluminum surface segregation on the entire sintering process. The simulations indicated that the segregation of aluminum at the surface imposes a significant influence on how the atoms migrate and bond during sintering. By identifying this effect, the research offers atomic-scale theoretical insights that can guide the parameter optimization of high-entropy alloy additive manufacturing.

Subject of Research: Microscopic mechanisms of high-entropy alloy nanoparticle sintering during additive manufacturing

Article Title: Microscopic mechanism of high-entropy alloy particle sintering under synergistic effects of element segregation and atomic-migration at interfaces

Article References: Yin, S., Pan, D., & Bian, H. (2026). Microscopic mechanism of high-entropy alloy particle sintering under synergistic effects of element segregation and atomic-migration at interfaces. Journal of Materials Science. https://doi.org/10.1007/s10853-026-14010-1

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DOI: 10.1007/s10853-026-14010-1

Keywords: high-entropy alloys, additive manufacturing, molecular dynamics, sintering, aluminum segregation, atomic migration, materials science, computational fluid dynamics, Microscopic, mechanism, high-entropy, alloy