Interatomic Potentials Repository

× 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.

× Updated! Potentials that share interactions are now listed as related models.

2015--Elliott-R-S-Akerson-A--Rh

Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the Rh interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

OpenKIM (MO_959249795837)

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):

KIM page LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
DOI 10.25950/962b4967

2021--Wang-G-Xu-Y-Qian-P-Su-Y--Au-Rh

Citation: G. Wang, Y. Xu, P. Qian, and Y. Su (2021), "ADP potential for the Au-Rh system and its application in element segregation of nanoparticles", Computational Materials Science, 186, 110002. DOI: 10.1016/j.commatsci.2020.110002.

Abstract: A new ADP potential for the Au-Rh system was developed by fitting to a database of experimental and first principle data, and the validity of the potential was tested. Then, the element segregation of Au-Rh nanoparticles was studied by Monte Carlo simulation using this potential. The results show that the preferential segregation behavior of atoms in Au-Rh nanoparticles is not affected by the particle size. On the surface, due to the large surface energy difference between Au and Rh, the element segregation is mainly induced by the surface energy, and Au atoms preferentially occupy the lower coordination sites. In the body, Au atoms tend to occupy the sites with small local pressure to release strain energy, while the whole system tends to reduce the interface area to decrease the interface energy. The element segregation is primarily induced by the strain energy, and the interface energy also participates in the competition. The final structure is the result of the competition between strain energy and interface energy.

LAMMPS pair_style adp (2021--Wang-G--Au-Rh--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Gang Wang (University of Science and Technology Beijing) on August 18, 2020 and posted with his permission.
File(s):

AuRh.adp.txt

2022--Xu-Y-Wang-G-Qian-P-Su-Y--Ni-Rh

Citation: Y. Xu, G. Wang, P. Qian, and Y. Su (2022), "Element segregation and thermal stability of Ni–Rh nanoparticles", Journal of Solid State Chemistry, 311, 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 Ni_1-xRh_x 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 Ni_1-xRh_x 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.

LAMMPS pair_style adp (2022--Xu-Y--Ni-Rh--LAMMPS--ipr1)

See Computed Properties
Notes: This file was provided by Gang Wang on April 4, 2022.
File(s):

NiRh.adp.txt