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: N. Leimeroth, J. Rohrer, and K. Albe (2024), "General purpose potential for glassy and crystalline phases of Cu-Zr alloys based on the ACE formalism", Physical Review Materials8(4), 043602. DOI: 10.1103/physrevmaterials.8.043602.
Abstract: A general purpose machine-learning interatomic potential (MLIP) for the Cu-Zr system is presented based on the atomic cluster expansion formalism [R. Drautz, Phys. Rev. B 99, 014104 (2019)]. By using an extensive set of Cu-Zr training data generated withdensity functional theory, this potential describes a wide range of properties of crystalline as well as amorphous phases within the whole compositional range. Therefore, the machine learning interatomic potential (MLIP) can reproduce the experimental phase diagram and amorphous structure with considerably improved accuracy. A massively different short-range order compared to classica interatomic potentials is found in glassy Cu-Zr samples, shedding light on the role of the full icosahedral motif in the material. Tensile tests of B2-CuZr inclusions in an Cu50Zr50 amorphous matrix reveal the occurrence of martensitic phase transformations in this crystal-glass nanocomposite.
Notes: This potential was designed to model both glassy and crystalline phases across the whole compositional range.