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: S. Kumar, H. Tahmasbi, K. Ramakrishna, M. Lokamani, S. Nikolov, J. Tranchida, M.A. Wood, and A. Cangi (2023), "Transferable interatomic potential for aluminum from ambient conditions to warm dense matter", Physical Review Research5(3), 033162. DOI: 10.1103/physrevresearch.5.033162.
Abstract: We present a study on the transport and material properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena in warm dense matter, but these potentials have often been calibrated for a narrow range of temperatures and pressures. In contrast, we train a single ML-IAP over a wide range of temperatures, using density functional theory molecular dynamics (DFT-MD) data. Our approach overcomes the computational limitations of DFT-MD simulations, enabling us to study the transport and material properties of matter at higher temperatures and longer time scales. We demonstrate the ML-IAP transferability across a wide range of temperatures using molecular dynamics by examining the ionic part of thermal conductivity, shear viscosity, self-diffusion coefficient, sound velocity, and structure factor of aluminum up to about 60000 K, where we find good agreement with previous theoretical data.