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.

A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg$$_2$$SiO$$_4$$ from 0 to 12 GPa

Five different interatomic potentials designed for modelling forsterite Mg$$_2$$ 2 SiO$$_4$$ 4 are compared to ab initio and experimental data. The set of tested properties include lattice constants, material density, elastic wave velocity, elastic stiffness tensor, free surface energies, generalized stacking faults, neutral Frenkel and Schottky defects, in the pressure range $$0-12$$ 0 - 12 GPa relevant to the Earth’s upper mantle. We conclude that all interatomic potentials are reliable and applicable to the study of point defects. Stacking faults are correctly described by the THB1 potential, and qualitatively by the Pedone2006 potential. Other rigid-ion potentials give a poor account of stacking fault energies, and should not be used to model planar defects or dislocations. These results constitute a database on the transferability of rigid-ion potentials, and provide strong physical ground for simulating diffusion, dislocations, or grain boundaries.

Microstructure and crystallographic texture of Cu-Zn alloys subjected to ECAP and flat rolling

This paper presents the results of the microstructure and crystallographic texture investigations of the Cu-Zn alloys system with different stacking fault energies (SFE) subjected to severe plastic deformation (SPD) by equal channel angular pressing (ECAP) and subsequent flat rolling. It is shown that ECAP leads to the formation of an ultrafine-grained (UFG) structure. Further flat rolling is accompanied by a decrease in the size of structural elements and the formation of nanoscale twins, which are more likely to be detected in an alloy with a lower SFE. As the deformation degree increases, the main crystallographic textures components of the investigated alloys become Brass and Goss components.