Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
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: D.S. Oliveira (2026), "Design and Validation of an Angular Dependent Interatomic Potential for Nickel", Brazilian Journal of Physics56(2). DOI: 10.1007/s13538-026-02011-z.
Abstract: Classical interatomic potentials for Nickel are essential for large-scale atomistic simulations, yet many existing models suffer from thermal-inconsistency biases by mixing zero-Kelvin predictions with finite-temperature experimental data. To address this, a new angular-dependent potential for elemental Nickel was developed and validated, parameterized using a comprehensive first-principles Density Functional Theory reference dataset. The dataset included diverse ground-state, strained, high-temperature, surface, and defect configurations. Optimized via force-matching, the potential shows high fidelity to the Density Functional Theory training data. Its performance was benchmarked against experimental data and three other representative interatomic potentials, demonstrating excellent agreement for the lattice constant, bulk modulus, longitudinal elastic constants, and phonon dispersion relations. While it shows strong agreement for most properties, deviations were observed in the shear elastic constant, intrinsic stacking-fault energy, and vacancy energetics. This angular-dependent potential offers a robust alternative at an intermediate computational cost, suitable for large-scale simulations where lattice dynamics and equilibrium bulk properties are critical.
Notes: This ADP potential provides a robust, computationally efficient alternative for large-scale simulations, excelling in describing lattice dynamics, bulk modulus, and longitudinal elastic constants. It avoids thermal-inconsistency biases by relying exclusively on DFT data. Users should note, however, that the potential underestimates the shear elastic constant (C44) and point defect energies. Additionally, it is not recommended for simulations of extreme high-pressure phenomena and does not capture magnetic phase transitions. It should not be used for simulations involving interatomic distances below 1.8 Å, as the fitting was optimized for larger distances. A cutoff radius of 5.8 Å was used in the parametrization.