Scientific Reports · 2016 · 159 citations · 34 references
Natural SciencesMaterials EngineeringMaterials ScienceComputational Materials ScienceCrystal StructurePhase TransformationsAtomic PackingCrystal EngineeringMetalsNucleationPlastic DeformationTransformation MechanismsGrowth MechanismsHexagonal Close-packed LatticeHexagonal Close-packed StructureHigh-temperature Deformation MechanismsPhase Transformation AnalysisRoom-temperature SynthesisTitanium Alloys
Combining transmission electron microscopes and density functional theory calculations, we report the nucleation and growth mechanisms of room temperature rolling induced face-centered cubic titanium (fcc-Ti) in polycrystalline hexagonal close packed titanium (hcp-Ti). Fcc-Ti and hcp-Ti take the orientation relation: 〈0001〉hcp||〈001〉fcc and , different from the conventional one. The nucleation of fcc-Ti is accomplished via pure-shuffle mechanism with a minimum stable thickness of three atomic layers, and the growth via shear-shuffle mechanisms through gliding two-layer disconnections or pure-shuffle mechanisms through gliding four-layer disconnections. Such phase transformation offers an additional plastic deformation mode comparable to twinning.
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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
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17