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Grain boundary structural transitions can lead to significant changes in theproperties and performance of materials. In multi-principal element alloys,understanding these transitions becomes complex due to phenomena such as localchemical ordering and multi-component segregation. Using atomistic simulations,we explore a metastable-to-equilibrium grain boundary structural transition inNbMoTaW. The transition, characterized by structural disordering and reducedfree volume, shows high sensitivity to its local chemical environment. Mostnotably, the transition temperature range of the alloy is more than twice thatof a pure metal. Differences in composition between coexisting metastable andequilibrium structures highlight the change in local site availability due tostructural relaxation. Further examination of grain boundaries with fixedchemical states at varying temperatures reveals that the amount of segregationsignificantly influences the onset temperature yet has minimal effect on thetransition width. These insights underscore the profound effects of chemicalcomplexity and ordering on grain boundary transitions in complex concentratedalloys, marking a meaningful advancement in our understanding of grain boundarybehavior at the atomic level.

Frustrated metastable-to-equilibrium grain boundary structural transition in NbMoTaW due to segregation and chemical complexity