Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".
Notes: This is the Ca 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.
Citation: K.-H. Kim, J.B. Jeon, and B.-J. Lee (2015), "Modified embedded-atom method interatomic potentials for Mg-X (X=Y, Sn, Ca) binary systems", Calphad, 48, 27-34. DOI: 10.1016/j.calphad.2014.10.001.
Abstract: Interatomic potentials for pure Ca and Mg-X (X=Y,Sn,Ca) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials can describe various fundamental physical properties of pure Ca (bulk, defect and thermal properties) and the alloy behavior (structural, thermodynamic and defect properties of solid solutions and compounds) of binary systems in reasonable agreement with experimental data or first-principles and other calculations. The applicability of the developed potentials to atomistic investigations of the deformation behavior of Mg and its alloys is discussed together with some challenging points that need further attention.
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.
Citation: P. Brommer, F. Gähler, and M. Mihalkovic̆ (2007), "Ordering and correlation of cluster orientations in CaCd6", Philosophical Magazine, 87(18-21), 2671-2677. DOI: 10.1080/14786430701361370.
Abstract: In order to study the low-temperature phase transition in CaCd6, which is attributed to a reordering of the innermost tetrahedral cluster shells, accurate Embedded-Atom-Method potentials are developed for this system. With these potentials, the ideal cluster structure and the couplings between neighbouring clusters are determined. From these data, an effective Hamiltonian for the cluster orientations is derived. The Hamiltonian is used in Monte Carlo simulations, which exhibit a sharp jump in the internal energy near the expected transition temperature.
Citation: K.-H. Kim, J.B. Jeon, and B.-J. Lee (2015), "Modified embedded-atom method interatomic potentials for Mg-X (X=Y, Sn, Ca) binary systems", Calphad, 48, 27-34. DOI: 10.1016/j.calphad.2014.10.001.
Abstract: Interatomic potentials for pure Ca and Mg-X (X=Y,Sn,Ca) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials can describe various fundamental physical properties of pure Ca (bulk, defect and thermal properties) and the alloy behavior (structural, thermodynamic and defect properties of solid solutions and compounds) of binary systems in reasonable agreement with experimental data or first-principles and other calculations. The applicability of the developed potentials to atomistic investigations of the deformation behavior of Mg and its alloys is discussed together with some challenging points that need further attention.
Citation: H.-S. Jang, D. Seol, and B.-J. Lee (2019), "Modified embedded-atom method interatomic potential for the Mg–Zn–Ca ternary system", Calphad, 67, 101674. DOI: 10.1016/j.calphad.2019.101674.
Abstract: Mg–Zn–Ca alloys are representative Mg alloys with high formability at room temperature. Their high formability is thought to be related to slip, twinning, and recrystallization of the alloys, but the detailed mechanisms have not yet been clarified. To enable atomistic simulations for investigating those behaviors, an interatomic potential for the Mg–Zn–Ca ternary system was developed. The development was based on the second nearest-neighbor modified embedded-atom method formalism, combining previously developed Mg–Zn and Mg–Ca potentials with the newly developed Zn–Ca binary potential. The Zn–Ca and Mg–Zn–Ca potentials reproduce structural, elastic, and thermodynamic properties of compounds and solution phases of relevant alloy systems in reasonable agreement with experimental data, first-principles and CALPHAD calculations. The applicability of the developed potentials is demonstrated through calculations of the effects of Zn and Ca solutes on the generalized stacking fault energy for various slip systems, segregation energy on twin boundaries, and volumetric misfit strain.