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2008--Hennig-R-G-Lenosky-T-J-Trinkle-D-R-et-al--Ti

Citation: R.G. Hennig, T.J. Lenosky, D.R. Trinkle, S.P. Rudin, and J.W. Wilkins (2008), "Classical potential describes martensitic phase transformations between the α, β, and ω titanium phases", Physical Review B, 78(5), . DOI: 10.1103/physrevb.78.054121.
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/Å2. The potential is applicable to the study of defects and phase transformations of Ti.

LAMMPS pair_style meam/spline (2008--Hennig-R-G--Ti--LAMMPS--ipr1)
See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution. It is listed as being contributed by Alexander Stukowski (Technische Universität Darmstadt)
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Date Created: October 5, 2010 | Last updated: April 26, 2019