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 Ba 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: 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: S. Pal, and S. Mukhopadhyay (2024), "Development of embedded-atom method (EAM) potential for Palladium-Barium alloy", Molecular Simulation, 1-10. DOI: 10.1080/08927022.2024.2376327.
Abstract: An embedded-atom method (EAM) potential for the Pd-Ba alloy system has been developed in order to forward computational research in this alloying system as there is no EAM potential available for this alloy system. The force-matching method has been implemented to develop the EAM potential first, and then, optimisation to converged density-functional theory (DFT) data sets has been done to generate the accurate and reliable potential for the Pd-Ba alloy system. Some physical, elastic and thermal properties of BaPd2 crystal have been calculated through molecular dynamics (MD) simulation using the developed EAM potential and then verified these properties with the help of DFT analysis in order to examine the performance of the potential. The presence of some even peaks of BaPd2 in virtual XRD spectra using MD simulation has been justified by DFT analysis. Slight deviations in melting points calculation at different compositions of the Pd-Ba alloy system have been observed. Higher Ba-Pd interaction using radial distribution characteristics and slower kinetics for inter-diffusion through diffusional characteristics study of BaPd2 have been reported using MD simulation with the developed EAM potential. In spite of some discrepancies due to deficiency in the potential, a closer agreement between MD and DFT analysis has been observed.
Notes: Sankhasubhra Mukhopadhyay notes that "This EAM potential is useful to describe different physical, thermal, and mechanical characteristics of the Pd-Ba alloy system."