4.6 Article

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

期刊

PHYSICAL REVIEW B
卷 78, 期 5, 页码 -

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.054121

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资金

  1. DOE [DE-FG02-99ER45795, W-7405-ENG-36]
  2. NSF [DMR-0706507]
  3. Ohio Supercomputing Center
  4. NCSA
  5. NERSC
  6. PNL
  7. U.S. Department of Energy (DOE) [DE-FG02-99ER45795] Funding Source: U.S. Department of Energy (DOE)

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A description of the martensitic transformations between the alpha, beta, and omega 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 8 appears at ambient pressure and 1200 K, between alpha and omega at ambient conditions, between beta and omega 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 alpha-omega transformation show a fast moving interface with a low interfacial energy of 30 meV/angstrom(2). The potential is applicable to the study of defects and phase transformations of Ti.

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