Although high-entropy alloys (HEAs) are attracting interest, the physical metallurgical mechanisms related to their properties have mostly not been clarified, and this limits wider industrial applications, in addition to the high alloy costs. We clarify the physical metallurgical reasons for the materials phenomena (sluggish diffusion and micro-twining at cryogenic temperatures) and investigate the effect of individual elements on solid solution hardening for the equiatomic CoCrFeMnNi HEA based on atomistic simulations (Monte Carlo, molecular dynamics and molecular statics). A significant number of stable vacant lattice sites with high migration energy barriers exists and is thought to cause the sluggish diffusion. We predict that the hexagonal close-packed (hcp) structure is more stable than the face-centered cubic (fcc) structure at 0 K, which we propose as the fundamental reason for the micro-twinning at cryogenic temperatures. The alloying effect on the critical resolved shear stress (CRSS) is well predicted by the atomistic simulation, used for a design of non-equiatomic fcc HEAs with improved strength, and is experimentally verified. This study demonstrates the applicability of the proposed atomistic approach combined with a thermodynamic calculation technique to a computational design of advanced HEAs.

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Low dimensional (LD) perovskite materials generally exhibit superior chemical stability against ambient moisture and thermal stress than that of 3D perovskites. Recently, LD perovskite has been used as a passivation layer on the surface of 3D perovskite grains. Although various LD perovskites have been developed focusing on their hydrophobicity, the impact of crystal structure of LD perovskite on the photovoltaic performance of perovskite solar cell (PSC) is still uncertain. In this work, the effects of the structural characteristics of LD perovskites on the crystal formation of formamidinium lead triiodide (α‐FAPbI3) and on the optoelectrical properties of PSCs are elucidated. The phase‐transformation kinetics of FAPbI3 mixed with LD perovskites is studied using the Johnson–Mehl–Avrami–Kolmogorov model. It is found that the arrangement of PbI6 octahedra in the LD perovskite changes the rate of α‐FAPbI3 formation. Facilitated nucleation of α‐FAPbI3 at the LD/FAPbI3 interface results in minimal structural disorder and prolonged charge‐carrier lifetimes. As a result, the PSC with the optimized LD perovskite structure exhibits a power conversion efficiency of 21.25% from a reverse current–voltage scan, and stabilized efficiency of 19.95% with excellent ambient stability without being encapsulated.

The excellent cryogenic tensile properties of the CrMnFeCoNi alloy are generally caused by deformation twinning, which is difficult to achieve at room temperature because of insufficient stress for twinning. Here, we induced twinning at room temperature to improve the cryogenic tensile properties of the CrMnFeCoNi alloy. Considering grain size effects on the critical stress for twinning, twins were readily formed in the coarse microstructure by cold rolling without grain refinement by hot rolling. These twins were retained by partial recrystallization and played an important role in improving strength, allowing yield strengths approaching 1 GPa. The persistent elongation up to 46% as well as the tensile strength of 1.3 GPa are attributed to additional twinning in both recrystallized and non-recrystallization regions. Our results demonstrate that non-recrystallized grains, which are generally avoided in conventional alloys because of their deleterious effect on ductility, can be useful in achieving high-strength high-entropy alloys.

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