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Citation: M.I. Mendelev, F. Zhang, H. Song, Y. Sun, C.Z. Wang, and K.M. Ho (2018), "Molecular dynamics simulation of the solid-liquid interface migration in terbium", The Journal of Chemical Physics, 148(21), 214705. DOI: 10.1063/1.5026922.
Abstract: We developed a Tb embedded atom method potential which properly reproduces the liquid structure obtained from the ab initio molecular dynamics simulation, the hexagonal close packed (hcp)-body-centered cubic (bcc) phase transformation, and melting temperatures. At least three crystal phases [hcp, face-centered cubic (fcc), and bcc] described by this potential can coexist with the liquid phase. Thus, the developed potential provides an excellent test bed for studies of the completive phase nucleation and growth in a single component system. The molecular dynamics simulation showed that all crystal phases can grow from the liquid phase close to their melting temperatures. However, in the cases of the hcp and fcc growth from the liquid phase at very large supercoolings, the bcc phase forms at the solid-liquid interface in the close packed orientations in spite of the fact that both hcp and fcc phases are more stable than the bcc phase at these temperatures. This bcc phase closes the hcp and fcc phase from the liquid such that the remaining liquid solidifies into the bcc phase. The initial hcp phase then slowly continues growing in expense of the bcc phase.

Notes: Dr. Mendelev noted that this potential was developed to simulate the solidification and hcp-bcc transformation. Update 2018-08-19: Reference information updated.

LAMMPS pair_style eam/fs (2018--Mendelev-M-I--Tb--LAMMPS--ipr1)
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Notes: This file was sent by M.I. Mendelev (Ames Laboratory) on 12 Feb. 2018 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed. Update Jan 14 2022: Citation information has been updated in the file's header.
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2018--Mendelev-M-I--Tb--LAMMPS--ipr1.
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the Tb interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

See Computed Properties
Notes: Listing found at https://openkim.org.
Date Created: October 5, 2010 | Last updated: June 09, 2022