Atomic-scale investigation of creep behavior in nanocrystalline Mg and Mg-Y alloys

TL;DR

This study uses molecular dynamics simulations to explore creep behavior in nanocrystalline Mg and Mg-Y alloys, revealing temperature-dependent diffusion mechanisms and the softening effect of yttrium on grain boundary sliding.

Contribution

It provides new insights into how yttrium addition affects grain boundary behavior and creep mechanisms in nanocrystalline magnesium at atomic scales.

Findings

Grain boundary diffusion dominates at temperatures below ~423K.

Lattice diffusion becomes dominant above ~423K.

Yttrium reduces boundary sliding energy, indicating a softening effect.

Abstract

Magnesium (Mg) and its alloys offer great potential for reducing vehicular mass and energy consumption due to their inherently low densities. Historically, widespread applicability has been limited by low strength properties compared to other structural Al-, Ti- and Fe-based alloys. However, recent studies have demonstrated high-specific-strength in a number of nanocrystalline Mg-alloys. Even so, applications of these alloys would be restricted to low-temperature automotive components due to microstructural instability under high temperature creep loading. Hence, this work aims to gain a better understanding of creep and associated deformation behavior of columnar nanocrystalline Mg and Mg-yttrium (Y) (up to 3at.%Y(10wt.%Y)) with a grain size of 5 nm and 10 nm. Using molecular dynamics (MD) simulations, nanocrystalline magnesium with and without local concentrations of yttrium is subjected to constant-stress loading ranging from 0 to 500 MPa at different initial temperatures ranging from 473 to 723 K. In pure Mg, the analyses of the diffusion coefficient and energy barrier reveal that at lower temperatures (i.e., T < ~423K) the contribution of grain boundary diffusion to the overall creep deformation is stronger that the contribution of lattice diffusion. However, at higher temperatures (T > ~423K) lattice diffusion dominates the overall creep behavior. Interestingly, for the first time, we have shown that the(101-1),(101-2),(101-3) and (101-6) boundary sliding energy is reduced with the addition of yttrium. This softening effect in the presence of yttrium suggests that the experimentally observed high temperature beneficial effects of yttrium addition is likely to be attributed to some combination of other reported creep strengthening mechanisms or phenomena such as formation of stable yttrium oxides at grain boundaries or increased forest dislocation-based hardening.