Intermetallic alloys have traditionally been characterized by their inherent brittleness due to their lack of sufficient slip systems and absence of strain hardening. However, here we developed a single-phase B2 high-entropy intermetallic alloy that is both strong and plastic. Unlike conventional intermetallics, this high-entropy alloy features a highly distorted crystalline lattice with complex chemical order, leading to multiple slip systems and high flow stress. In addition, the alloy exhibits a dynamic hardening mechanism triggered by dislocation gliding that preserves its strength across a wide range of temperatures. As a result, this high-entropy intermetallic circumvents precipitous thermal softening, with extensive plastic flows even at high homologous temperatures, outperforming a variety of both body-centered cubic and B2 alloys. These findings reveal a promising direction for the development of intermetallic alloys with broad engineering applications.

In this study, we developed a multiscale molecular simulation framework including coarse-grained (CG) molecular simulation, reverse-mapping, and morphology evaluation schemes to investigate the nanoscale morphologies of bulk heterojunction (BHJ) blend films comprising poly(3-hexylthiophene) (P3HT) and the methanofullerene derivative PCBM. A stable and phase-separated blend film with the fibrillar P3HT structure was observed after CG simulation of the thermal annealing process, and by the reverse-mapping technique the atomistic details—showing strong π–π interaction between thiophene rings—were retrieved. To evaluate the morphologies of P3HT:PCBM blends, a spatial-discretization scheme was developed. With such a scheme, we estimated the average domain sizes, interface-to-volume ratios, and percolation ratios of the blends at different P3HT:PCBM weight ratios. The average domain sizes determined through these simulations were in excellent agreement with those reported experimentally. Moreover, our simulations indicated that blend films having weight ratios close to 1 : 1 would have the highest interface-to-volume ratio and the most balanced charge carrier transport in both the P3HT and PCBM phases, consistent with the experimental observation that a 1 : 1 weight ratio is optimal for P3HT:PCBM blends. The multiscale molecular simulation framework proposed herein can be extended to investigating the morphologies of other photoactive layers of organic photovoltaic cells.