{ "content-origin" "https://www.ctcms.nist.gov/potentials/entry/2022--Xu-Y-Wang-G-Qian-P-Su-Y--Ni-Rh/" "contributor-id" "4ad03136-ed7f-4316-b586-1e94ccceb311" "description" "This is an a angular-dependent potential (ADP) of Ni-Rh system obtained by fitting experimental data and first principles data." "developer" [ "f7291024-a666-4341-8314-3a1abbc5bd10" "84dab638-309b-4db0-a4e9-81710246e73c" "428ff245-d0d4-4352-a804-c105a9486ac9" "973bc2c2-9ae2-401f-9ebd-77605c688a65" ] "doi" "10.25950/378777f4" "domain" "openkim.org" "executables" [] "extended-id" "Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000" "funding" [ { "award-number" "2021YFB3802100" "funder-name" "National Key Research and Development Program of China" } { "award-number" "2020YZJJ-KJ01" "funder-identifier" "https://doi.org/10.13039/501100008778" "funder-identifier-type" "Crossref Funder ID" "funder-name" "University of Science and Technology Beijing" "scheme-uri" "http://doi.org/" } ] "kim-api-version" "2.2" "maintainer-id" "4ad03136-ed7f-4316-b586-1e94ccceb311" "potential-type" "adp" "publication-year" "2022" "run-compatibility" "portable-models" "simulator-name" "LAMMPS" "simulator-potential" "adp" "source-citations" [ { "abstract" "A new angular-dependent potential (ADP) of Ni\u2013Rh 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\u2013Rh 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\u00a0\u200b=\u00a0\u200b0.1, then gradually decreased, reached the lowest near x\u00a0\u200b=\u00a0\u200b0.5, 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." "author" "Xu, Yishuang and Wang, Gang and Qian, Ping and Su, Yanjing" "doi" "https://doi.org/10.1016/j.jssc.2022.123096" "issn" "0022-4596" "journal" "Journal of Solid State Chemistry" "keywords" "ADP potential, Ni\u2013Rh nanoparticles, Element segregation, Thermal stability" "pages" "123096" "recordkey" "SM_306597220004_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Element segregation and thermal stability of {Ni\u2013Rh} nanoparticles" "url" "https://www.sciencedirect.com/science/article/pii/S0022459622002201" "volume" "311" "year" "2022" } ] "species" [ "Ni" "Rh" ] "title" "LAMMPS ADP potential for the Ni-Rh system developed by Xu et al. (2022) v000" }