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

R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, J. W. Wilkins

Research output: Contribution to journalArticlepeer-review

Abstract

A description of the martensitic transformations between the α, β, and ω 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 α and β appears at ambient pressure and 1200 K, between α and ω at ambient conditions, between β and ω 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 α-ω 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.

Original languageEnglish (US)
Article number054121
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number5
DOIs
StatePublished - Aug 27 2008

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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