Physical Review Letters · 2011 · 137 citations · 14 references
Natural SciencesMaterials EngineeringMaterials ScienceCondensed Matter PhysicsMaterials ChemistryPhase TransformationsDiffusion-controlled TransformationsPhase ChangePhase TransitionsSolid-state Phase TransformationsSolid-state Phase TransitionsTransformation MechanismsCoupled Phase TransformationDiffusion-controlled Phase TransformationsDisplacive Phase TransitionsDisplacive TransformationsPhase FormationPhase Transition PathwaysTitanium AlloysTransformations
Solid-solid displacive, structural phase transformations typically undergo a discrete structural change from a parent to a product phase. Coupling electron microscopy, three-dimensional atom probe, and first-principles computations, we present the first direct evidence of a novel mechanism for a coupled diffusional-displacive transformation in titanium-molybdenum alloys wherein the displacive component in the product phase changes continuously with changing composition. These results have implications for other transformations and cannot be explained by conventional theories.
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Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17
<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
Natural Sciences, Chemistry, Physics +17