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: G. Bonny, A. Bakaev, P. Olsson, C. Domain, E.E. Zhurkin, and M. Posselt (2017), "Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels", Journal of Nuclear Materials, 484, 42-50. DOI: 10.1016/j.jnucmat.2016.11.017.
Abstract: Under irradiation NiSiPCr clusters are formed in high-Cr ferritic martensitic steels as well as in FeCr model alloys. In the literature little is known about the origin and contribution to the hardening of these clusters. In this work we performed density functional theory (DFT) calculations to study the stability of small substitutional NiCr-vacancy clusters and interstitial configurations in bcc Fe. Based on DFT data and experimental considerations a ternary potential for the ferritic FeNiCr system was developed. The potential was applied to study the thermodynamic stability of NiCr clusters by means of Metropolis Monte Carlo (MMC) simulations. The results of our simulations show that Cr and Ni precipitate as separate fractions and suggest only a limited synergetic effect between Ni and Cr. Therefore our results suggest that the NiCrSiP clusters observed in experiments must be the result of other mechanisms than the synergy of Cr and Ni at thermal equilibrium.
See Computed Properties Notes: These files were provided by Giovanni Bonny on October 31, 2023. The files were modified to be compatible with newer versions of LAMMPS by replacing inf and nan values at r=0 in the d file, and adding values of 0.0 to the s file for the missing and unused rphi tables. File(s):