Classical potential describes martensitic phase transformations between the α, β, and ω titanium phases
By Richard G. Hennig, T. Lenosky, Dallas R. Trinkle, S. Rudin, John W. Wilkins. 2007
180 citations recorded by the source corpus.
A description of the martensitic transformations between the , , 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 and appears at ambient pressure and 1200 K, between and at ambient conditions, between 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 - transformation show a fast moving interface with a low interfacial energy of 30 meV/A 2 . The potential is applicable to the study of
Subfields: General Materials Science, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/bebc4e613e6d8756400eb70d8fa5f10b69dcad2a
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In Materials Chemistry
- Linfeng Zhang
- David J. Srolovitz
- W. E
- T. Wen
- Han Wang
- Kristin A. Persson
- Risi Kondor
- Nicholas K.-R. Kevlahan
Citations in the corpus
- Deep Potentials for Materials Science (2022, methodology): “The generalised stacking fault energy (γ-lines) on the (a,c) Basal, (b,d) Prism, and (e) Pyramidal I plane of HCP Ti calculated using DFT, empirical potentials (Hennig [116], Ko [118], Dickel [119], and Mendelev [115]), and a specialised DP.”
- Lattice instabilities in metallic elements (2012, methodology): “17 and 18, phonon dispersion curve measurements in bcc Zr by Heiming et al. (1991), and a molecular-dynamics simulation for Ti by Hennig et al. (2008).”