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Classical potential describes martensitic phase transformations between the α, β, and ω titanium phases

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/47998

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Title: Classical potential describes martensitic phase transformations between the α, β, and ω titanium phases
Creators: Hennig, R. G.; Lenosky, T. J.; Trinkle, D. R.; Rudin, S. P.; Wilkins, J. W.
Issue Date: 2008-08-27
Publisher: American Physical Society
Citation: R. G. Hennig et al, "Classical potential describes martensitic phase transformations between the α, β, and ω titanium phases," Physical Review B 78, no. 5 (2008), doi:10.1103/PhysRevB.78.054121
DOI: 10.1103/PhysRevB.78.054121
Abstract: A description of the martensitic transformations between the a, ß, and ? phases of titanium that includes nucleation and growth requires an accurate classical potential. Optimization of the parameters of a modified embedded atom potential to a database of density-functional calculations yields an accurate and transferable potential as verified by comparison to experimental and density-functional data for phonons, surface and stacking fault energies, and energy barriers for homogeneous martensitic transformations. Molecular-dynamics simulations map out the pressure-temperature phase diagram of titanium. For this potential the martensitic phase transformation between a and ß appears at ambient pressure and 1200 K, between a and ? at ambient conditions, between ß and ? at 1200 K and pressures above 8 GPa, and the triple point occurs at 8 GPa and 1200 K. Molecular-dynamics explorations of the kinetics of the martensitic a-? transformation show a fast moving interface with a low interfacial energy of 30 meV/Å^2. The potential is applicable to the study of defects and phase transformations of Ti.
ISSN: 1550-235X
URI: http://hdl.handle.net/1811/47998
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