Nature · 2022 · 342 citations · 43 references
Natural SciencesMaterials EngineeringMaterials ScienceAerospace MaterialsComputational Materials ScienceCondensed Matter PhysicsAb Initio MethodsAlloy DesignAlloy ThermodynamicsAlloysMetalsStrengthening MechanismsAb Initio CalculationsAluminium AlloysAtomistic Simulation Of Grain Boundary ThermodynamicsEmbrittlementGrain BoundariesGrain Boundary ModelingHydrogen EmbrittlementHydrogen-induced Cracking
Abstract Ever more stringent regulations on greenhouse gas emissions from transportation motivate efforts to revisit materials used for vehicles 1 . High-strength aluminium alloys often used in aircrafts could help reduce the weight of automobiles, but are susceptible to environmental degradation 2,3 . Hydrogen ‘embrittlement’ is often indicated as the main culprit 4 ; however, the exact mechanisms underpinning failure are not precisely known: atomic-scale analysis of H inside an alloy remains a challenge, and this prevents deploying alloy design strategies to enhance the durability of the materials. Here we performed near-atomic-scale analysis of H trapped in second-phase particles and at grain boundaries in a high-strength 7xxx Al alloy. We used these observations to guide atomistic ab initio calculations, which show that the co-segregation of alloying elements and H favours grain boundary decohesion, and the strong partitioning of H into the second-phase particles removes solute H from the matrix, hence preventing H embrittlement. Our insights further advance the mechanistic understanding of H-assisted embrittlement in Al alloys, emphasizing the role of H traps in minimizing cracking and guiding new alloy design.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
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Ductile versus brittle behaviour of crystals
J. R. Rice, Robb Thomson · Philosophical magazine · 1974 · 1.6K citations
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