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: A. Mahata (2026), "Development and validation of interatomic potential for Sc and Al-Sc alloys: Thermodynamics, solidification, and intermetallic ordering", Computational Materials Science264, 114443. DOI: 10.1016/j.commatsci.2025.114443.
Abstract: We present a second-nearest-neighbor Modified Embedded Atom Method (2NN-MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al-Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable framework. The Sc component accurately reproduces cohesive energy, lattice constants, defect energetics, and the experimental melting point obtained from two-phase coexistence, demonstrating reliable description of both hcp and liquid phases. The Al-Sc binary interaction parameters were fitted using the L12-Al3Sc reference and benchmarked against first-principles and calorimetric data. The potential reproduces the strong negative formation enthalpy of Al3Sc (-0.45 eV atom-1), correct relative stability of competing phases, and realistic elastic properties. Mixing enthalpies of the liquid alloy agree with ideal-associated-solution and CALPHAD models, confirming that the potential captures exothermic Al-Sc association in the melt. Molecular-dynamics simulations of solidification reveal the expected temperature and composition dependence of homogeneous nucleation. Pure Al crystallizes readily, while Al-1 at.% Sc exhibits a longer incubation and slower growth at the same absolute temperature due to reduced undercooling and solute drag. Within the alloy, ordered Al3Sc-type L12 embryos appear spontaneously, with Sc atoms occupying cube-corner (B) sites surrounded by twelve Al neighbors. Energy-volume trajectories confirm that the potential links thermodynamics to microstructural evolution. Overall, the developed 2NN-MEAM potential provides a quantitatively grounded basis for modeling melting, solidification, and intermetallic ordering in Sc and Al-Sc systems, enabling future multicomponent alloy design and large-scale nucleation studies.
Notes: This potential was developed by Avik Mahata, Merrimack College, North Andover, MA. The potential uses the second-nearest-neighbor MEAM (2NN-MEAM) formalism. The potential was developed for atomistic simulations of Sc, with particular emphasis on cohesive and structural properties, thermodynamics, melting and solid–liquid coexistence, solidification and homogeneous nucleation. The potential reproduces the experimentally established hcp structure and gives a melting temperature of approximately 1814 K and an enthalpy of fusion of 16.1 kJ/mol.
See Computed Properties Notes: These files were provided by Avik Mahata on Sept 5, 2026. The potential and supporting LAMMPS materials are also publicly available through the github repository link. File(s):