Complex strengthening mechanisms in nanocrystalline Ni-Mo alloys revealed by a machine-learning interatomic potential

TL;DR

This study uses a machine learning interatomic potential to simulate and understand the complex strengthening mechanisms in nanocrystalline Ni-Mo alloys, revealing how grain size, solute doping, and annealing influence their mechanical strength.

Contribution

It introduces a reliable ML-IAP for atomistic simulations and uncovers the atomistic mechanisms behind the inverse Hall-Petch relation in Ni-Mo alloys.

Findings

Inverse Hall-Petch relation reproduced in simulations

Solute doping and annealing increase strength in small grains

Large grains weaken with annealing due to atomic movements

Abstract

A nanocrystalline metal's strength increases significantly as its grain size decreases, a phenomenon known as the Hall-Petch relation. Such relation, however, breaks down when the grains become too small. Experimental studies have circumvented this problem in a set of Ni-Mo alloys by stabilizing the grain boundaries (GB). Here, using atomistic simulations with a machine learning-based interatomic potential (ML-IAP), we demonstrate that the inverse Hall-Petch relation can be correctly reproduced due to a change in the dominant deformation mechanism as the grain becomes small in the Ni-Mo polycrystals. It is found that the atomic von Mises strain can be significantly reduced by either solute doping and/or annealing for small-grain-size polycrystals, leading to the increased strength of the polycrystals. On the other hand, for large-grain-size polycrystals, annealing weakens the material due to the large atomic movements in GB regions. Over a broad range of grain size, the superposition of the solute and annealing effects on polycrystals enhances the strength of those with small grain size more than those with large ones, giving rise to the continuous strengthening at extremely small grain sizes. Overall, this study not only demonstrates the reliability of the ML-IAP, but also provides a comprehensive atomistic view of complex strengthening mechanisms in nanocrystals, opening up a new avenue to tailor their mechanical properties.