Ab initio framework for deciphering trade-off relationships in multi-component alloys.

While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use in searching for optimal trade-offs between competing properties is hampered by high computational demands. In this work, we present a framework to explore Pareto-optimal compositions by integrating advanced ab initio-based techniques into a Bayesian multi-objective optimization workflow, complemented by a simple analytical model providing straightforward analysis of trends. We benchmark the framework by applying it to solid solution strengthening and ductility of refractory MPEAs, with the parameters of the strengthening and ductility models being efficiently computed using a combination of the coherent-potential approximation method, accounting for finite-temperature effects, and actively-learned moment-tensor potentials parameterized with ab initio data.

Microstructure-Property Correlation and Its Evolution during Aging in an AlCoCrFeNiTi High-Entropy Alloy.

The efficient energy use in multiple sectors of modern industry is partly based on the efficient use of high-strength, high-performance alloys that retain remarkable mechanical properties at elevated and high temperatures. High-entropy alloys (HEAs) represent the most recent class of these materials with a high potential for high-temperature high-strength applications. Aside from their chemical composition and microstructure-property relationship, limited information on the effect of heat treatment as a decisive factor for alloy design is available in the literature.

Structure⁻Property Relationships in Shape Memory Metallic Glass Composites.

Metallic glass composites with shape memory crystals show enhanced plasticity and work-hardening capability. We investigate the influence of various critical structural aspects such as, the density of crystalline precipitates, their distribution and size, and the structural features and intrinsic properties of the phase on the deformation behavior of metallic amorphous Cu 64 Zr 36 composites with B2 CuZr inclusions using molecular dynamics simulations. We find that a low density of small B2 inclusions with spacing smaller than the critical shear band length controls the formation and distribution of plastic zones in the composite and hinders the formation of critical shear bands.