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Register a new userSystematic pathway generation and sorting in martensitic transformations: Titanium alpha to omega
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Authors
D. R. Trinkle
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Structural phase transitions are governed by the underlying atomic transformation mechanism; martensitic transformations can be separated into strain and shuffle components. A systematic pathway generation and sorting algorithm is presented and applied to the problem of the titanium alpha to omega transformation under pressure. In this algorithm, all pathways are constructed within a few geometric limits, and efficiently sorted by their energy barriers. The geometry and symmetry details of the seven lowest energy barrier pathways are given. The lack of a single simple geometric criterion for determining the lowest energy pathway shows the necessity of atomistic studies for pathway determination.
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The onset and kinetics of martensitic transformations are controlled by impurities trapped during the transformation. For the alpha to omega transformation in Ti, ab initio methods yield the changes in both the relative stability of and energy barrier between the phases. Using the recently discovered transformation pathway, we study interstitial O, N, C; substitutional Al and V; and Ti interstitials and vacancies. The resulting microscopic picture explains the observations, specifically the suppression of the transformation in A-70 and Ti-6Al-4V titanium alloys.
We describe a novel approach for the rational design and synthesis of self-assembled periodic nanostructures using martensitic phase transformations. We demonstrate this approach in a thin film of perovskite SrSnO3 with reconfigurable periodic nanostructures consisting of regularly spaced regions of sharply contrasted dielectric properties. The films can be designed to have different periodicities and relative phase fractions via chemical doping or strain engineering. The dielectric contrast within a single film can be tuned using temperature and laser wavelength, effectively creating a variable photonic crystal. Our results show the realistic possibility of designing large-area self-assembled periodic structures using martensitic phase transformations with the potential of implementing built-to-order nanostructures for tailored optoelectronic functionalities.
We provide a complete quantitative explanation for the anisotropic thermal expansion of hcp Ti at low temperature. The observed negative thermal expansion along the c-axis is reproduced theoretically by means of a parameter free theory which involves both the electron and phonon contributions to the free energy. The thermal expansion of titanium is calculated and found to be negative along the c-axis for temperatures below $sim$ 170 K, in good agreement with observations. We have identified a saddle-point Van Hove singularity near the Fermi level as the main reason for the anisotropic thermal expansion in $alpha-$titanium.
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron density-functional calculations. We use a fitting method that matches the correctly symmetrized wavefuctions of the tight-binding model to those of the density-functional calculations at high symmetry points. The structural energies, elastic constants, phonon spectra, and point-defect energies predicted by our tight-binding model agree with density-functional calculations and experiment. In addition, a modification to the functional form is implemented to overcome the collapse problem of tight-binding, necessary for phase transformation studies and molecular dynamics simulations. The accuracy, transferability and efficiency of the model makes it particularly well suited to understanding structural transformations in titanium.
The alpha/beta interface in Ti-6Al-2Sn-4Zr-6Mo (Ti-6246) is investigated via centre of symmetry analysis, both as-grown and after 10% cold work. Semi-coherent interface steps are observed at a spacing of 4.5 +/-1.13 atoms in the as-grown condition, in good agreement with theory prediction (4.37 atoms). Lattice accommodation is observed, with elongation along [-1 2 -1 0]alpha and contraction along [1 0 -1 0]alpha . Deformed alpha exhibited larger, less coherent steps with slip bands lying in {110}beta. This indicates dislocation pile-up at the grain boundary, a precursor to globularisation, offering insight into the effect of deformation processing on the interface, which is important for titanium alloy processing route design.
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