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: Y. Xu, G. Wang, P. Qian, and Y. Su (2022), "Element segregation and thermal stability of Ni–Rh nanoparticles", Journal of Solid State Chemistry311, 123096. DOI: 10.1016/j.jssc.2022.123096.
Abstract: A new angular-dependent potential (ADP) of Ni-Rh system was obtained by fitting the experimental data and first principle data, and the effectiveness of the potential was tested. Then, the element segregation characteristics and thermal stability of Ni-Rh nanoparticles were studied by Monte Carlo and molecular dynamics. The results show that the chemical ordering pattern of Ni1-xRhx nanoparticles is the result of the competition of surface energy, strain energy, interface energy and bond energy. With the increase of x, Rh atoms are preferentially segregated to the surface and dispersed. The concentration of Rh atoms in the surface decreases with the increase of size or temperature. With the increase of x, the melting point of Ni1-xRhx nanoparticle first gradually increased, reached the highest near x = 0.1, then gradually decreased, reached the lowest near x = 0.5, and then gradually increased. The above results theoretically explain the reason why doping a small amount of Rh can improve the coking-resistance and sintering-resistance ability of Ni catalyst.