× Updated! Potentials that share interactions are now listed as related models.
 
Citation: A. Nichol, and G.J. Ackland (2016), "Property trends in simple metals: An empirical potential approach", Physical Review B, 93(18), 184101. DOI: 10.1103/physrevb.93.184101.
Abstract: We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted precisely to cohesive and vacancy energies, elastic moduli, the lattice parameter, and crystal stability. These potentials are then used to calculate melting points by simulating the equilibration of solid and liquid samples in thermal contact at ambient pressure. With the exception of lithium, remarkably good agreement is found with experimental values. The instability of the bcc structure in Li and Na at low temperatures is also reproduced and, unusually, is not due to a soft T1N phonon mode. No forces or finite-temperature properties are included in the fit, so this demonstrates a surprisingly high level of intrinsic transferability in the simple potentials. Currently, there are few potentials available for the alkali metals, so in addition to demonstrating trends in behavior, we expect that the potentials will be of broad general use.

Notes: G.J. Ackland noted that lattice parameters, elastic constants and cohesive energies were used in the fitting process, so the values produced by this conversion should match known values. He noted that bcc crystal structure should be stable and produce a melting temperature of 301 K. Publication information was updated on 12 Oct. 2017. Prior publication listing for this potential was Han, S., Zepeda-Ruiz, L. A., Ackland, G. J., Car, R., and Srolovitz, D. J. (2003). Interatomic potential for vanadium suitable for radiation damage simulations. Journal of Applied Physics, 93(6), 3328. DOI: 10.1063/1.1555275

Moldy FS (2016--Nichol-A--Cs--MOLDY--ipr1)
Notes: The parameters in cs.moldy were obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland.
File(s):
LAMMPS pair_style eam/fs (2016--Nichol-A--Cs--LAMMPS--ipr1)
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Notes: This conversion was performed by G.J. Ackland and submitted on 8 Dec. 2015.
File(s): superseded


LAMMPS pair_style eam/fs (2016--Nichol-A--Cs--LAMMPS--ipr2)
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Notes: A new conversion to LAMMPS performed by G.J. Ackland was submitted on 10 Oct. 2017. The previous setfl version above had a spurious oscillation period in the tabulated r*phi function that influenced measurements, most notably static elastic constant evaluations.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2016--Nichol-A--Cs--LAMMPS--ipr2.
Link(s):
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the Cs 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.

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Notes: Listing found at https://openkim.org.
Link(s):
Citation: L.A. Girifalco, and V.G. Weizer (1959), "Application of the Morse Potential Function to Cubic Metals", Physical Review, 114(3), 687-690. DOI: 10.1103/physrev.114.687.
Abstract: The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.

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Notes: Listing found at https://openkim.org. This KIM potential is the "low cutoff" variation.
Link(s):
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Notes: Listing found at https://openkim.org. This KIM potential is the "medium cutoff" variation.
Link(s):
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Notes: Listing found at https://openkim.org. This KIM potential is the "high cutoff" variation.
Link(s):
 
Citation: X.W. Zhou, F.P. Doty, and P. Yang (2011), "Atomistic simulation study of atomic size effects on B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) crystal stability of binary ionic compounds", Computational Materials Science, 50(8), 2470-2481. DOI: 10.1016/j.commatsci.2011.03.028.
Abstract: Ionic compounds exhibit a variety of crystal structures that can critically affect their applications. Traditionally, relative sizes of cations and anions have been used to explain coordination of ions within the crystals. Such approaches assume atoms to be hard spheres and they cannot explain the observed structures of some crystals. Here we develop an atomistic method and use it to explore the structure-determining factors beyond the limitations of the hard sphere approach. Our approach is based upon a calibrated interatomic potential database that uses independent intrinsic bond lengths to measure atomic sizes. By carrying out extensive atomistic simulations, striking relationships among intrinsic bond lengths are discovered to determine the B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) structure of binary ionic compounds.

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution. It is listed as being contributed by Xiaowang Zhou (Sandia)
File(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022