Decoupling between Shockley partials and stacking faults strengthens multiprincipal element alloys

Mechanical properties are fundamental to structural materials, where dislocations play a decisive role in describing their mechanical behavior. Although the high-yield stresses of multiprincipal element alloys (MPEAs) have received extensive attention in the last decade, the relation between their mechanistic origins remains elusive. Our multiscale study of density functional theory, atomistic simulations, and high-resolution microscopy shows that the excellent mechanical properties of MPEAs have diverse origins. The strengthening effects through Shockley partials and stacking faults can be decoupled in MPEAs, breaking the conventional wisdom that low stacking fault energies are coupled with wide partial dislocations. This study clarifies the mechanistic origins for the strengthening effects, laying the foundation for physics-informed predictive models for materials design.

Multiprincipal element alloys (MPEAs) have triggered ever-increasing interest from the physics and materials science community due to their huge unexplored compositional space and superior physical, mechanical, and functional properties (1–12). They also provide an ideal platform to study fundamental physical mechanisms (6, 9, 13, 14). With the rise of MPEAs, understanding their mechanical properties has become a central topic in materials science in the last decade. In face-centered cubic (fcc) MPEAs, the motion of partial dislocations (Shockley partials) and their associated stacking faults (SF) defines their mechanical properties. Alloys with low SF energies (SFEs) have more extended SFs, which are generally believed to have more strength and ductility through twinning-induced plasticity (TWIP) and transformation-induced plasticity (TRIP) mechanisms (15–17).Although extensive endeavors have been made, the commonalities in the origins of high-yield stresses shared by many MPEAs remain elusive. Among the most common intrinsic contributions of yield stresses are the lattice friction (or Peierls stress) and solute solution strengthening (18–22). Since the birth of MPEAs, it has been a controversy about the relative importance of Peierls stress among the other contributions of yield stress, including the solid-solution strengthening effect (18, 21–23). Many researchers assume small Peierls stresses based on the common wisdom of conventional alloys and pure metals (24, 25) and the low SFEs in MPEAs. Low SFEs usually accompany small Peierls stresses. Overall, this controversy originates from the lack of accurate dislocation geometry in MPEAs, which allows for a direct, critical evaluation of the Peierls stress. There are reports on the dislocation geometry in MPEAs, but almost all of them focused on the widths of SFs (26–28). In contrast, the core widths of Shockley partials are rarely reported for MPEAs, partly due to the difficulty in measurements and partly due to unawareness of its importance. To address this issue, we need very accurate determination of the core width of the Shockley partials. It is an important input parameter for mechanical simulations and various theories and models (21, 29–31). Here, we adopt three of the most extensively studied MPEAs, NiCoCr, VCoNi, and CoCrFeNiMn, and their only common fcc element, Ni, to address the above issues.The commonalities in the origins of high-yield stresses shared by the MPEAs can be indicated by the minimum energy profile along the dislocation motion path, i.e., the increased energies introduced by generalized SFEs (GSFEs; Fig. 1A). The local minima of the curves are SFEs, and the maxima are the theoretical energy barriers for pure shearing, which is a good indicator of the changes of Peierls stresses. Assisted by the accurate density functional theory (DFT), we compute GSFE curves for several representative MPEAs and their common fcc component Ni. This identifies a surprising fact: One of the representative MPEAs, NiCoCr, has a decoupled strengthening effect, i.e., it has a narrower dislocation core of Shockley partial than pure Ni, although its SF is much wider than Ni. Usually, in fcc alloys, when SFE is lower, its unstable SFE (USFE) (maximal GSFE) is also lower, which is coupled. Examples include the two other MPEAs, VCoNi and CoCrFeNiMn, and many Mg alloys (basal plane dislocations) (25) and Al alloys (32). However, NiCoCr does not follow this convention. The understanding from multiscale simulations, atomistic simulations, and the high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) images rationalizes the narrow core of Shockley partials. These results clearly reveal the diverse and decoupled mechanistic origins for the strengthening effects in the MPEAs with excellent mechanical properties.Open in a separate windowFig. 1.GSFEs of three representative MPEAs and pure Ni. (A) The schematic for the generation of GSFs along the slip direction. The displacement 0.75 is equivalent to –0.25 due to the adopted periodic boundary condition. (B) The atom models at two representative displacements for GSFs. (C) The dashed lines are the fitting of the data points to equation γ=γ0sin 2(πx)+(γu−γ0/2)sin 2(2πx) (64, 65). (D) The GSFEs in C are along the path indicated by the white arrows on the gamma surface, i.e., the minimum energy projected along the path denoted by the orange arrow. The GSFE curves reveal the origin for the wide SF and smaller half-width of Shockley partial of NiCoCr than Ni. We need to decrease SFE, while increasing γ_u, in order to optimize the mechanical properties.