{
    "contributor-id" "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6" 
    "description" "Two-dimensional molybdenum disulfide (MoS2) is a promising material\nfor the next generation of switchable transistors and\nphotodetectors. In order to perform large-scale molecular simulations\nof the mechanical and thermal behavior of MoS2-based devices, an\naccurate interatomic potential is required. To this end, we have\ndeveloped a Stillinger-Weber potential for monolayer MoS2. The\npotential parameters are optimized to reproduce the geometry (bond\nlengths and bond angles) of MoS2 in its equilibrium state and to match\nas closely as possible the forces acting on the atoms along a\ndynamical trajectory obtained from ab initio molecular\ndynamics. Verification calculations indicate that the new potential\naccurately predicts important material properties including the strain\ndependence of the cohesive energy, the elastic constants, and the\nlinear thermal expansion coefficient. The uncertainty in the potential\nparameters is determined using a Fisher information theory\nanalysis. It is found that the parameters are fully identified, and\nnone are redundant. In addition, the Fisher information matrix\nprovides uncertainty bounds for predictions of the potential for new\nproperties. As an example, bounds on the average vibrational thickness\nof a MoS2 monolayer at finite temperature are computed and found to be\nconsistent with the results from a molecular dynamics simulation." 
    "developer" [
        "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6" 
        "a8e624ad-96e0-4b3f-abff-b434085d0f0e" 
        "89a08963-82a0-4b8b-bc2a-7ac4b6344b2a" 
        "b645a915-d1fa-4155-a3da-65469f990011" 
        "ef476661-e46d-49b8-98b8-fca0ef2eb082" 
        "360c0aed-48ce-45f6-ba13-337f12a531e8"
    ] 
    "disclaimer" "This model is designed for two-dimensional (2D) monolayer molybdenum disulfide (MoS2). It is not appropriate for bulk MoS2 or other compounds of Mo and/or S." 
    "doi" "10.25950/eeedbbc4" 
    "domain" "openkim.org" 
    "extended-id" "SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001" 
    "funding" [
        {
            "award-number" "W911NF-14-1-0247" 
            "award-title" "Multiscale Mathematical Modeling and Design Realization of Novel 2D Functional Materials" 
            "funder-identifier" "https://doi.org/10.13039/100000183" 
            "funder-identifier-type" "Crossref Funder ID" 
            "funder-name" "Army Research Office" 
            "scheme-uri" "http://doi.org/"
        } 
        {
            "award-number" "PHY-0941493" 
            "award-title" "CDI-Type II: The Knowledge-Base of Interatomic Models (KIM)" 
            "award-uri" "https://www.nsf.gov/awardsearch/showAward?AWD_ID=0941493" 
            "funder-identifier" "https://doi.org/10.13039/100000001" 
            "funder-identifier-type" "Crossref Funder ID" 
            "funder-name" "National Science Foundation" 
            "scheme-uri" "http://doi.org/"
        } 
        {
            "award-number" "DMR-1408211" 
            "award-title" "CDS&E: Systematic Multiscale Modeling using the Knowledgebase of Interatomic Models (KIM)" 
            "award-uri" "https://www.nsf.gov/awardsearch/showAward?AWD_ID=1408211" 
            "funder-identifier" "https://doi.org/10.13039/100000001" 
            "funder-identifier-type" "Crossref Funder ID" 
            "funder-name" "National Science Foundation" 
            "scheme-uri" "http://doi.org/"
        } 
        {
            "award-number" "ACI-1053575" 
            "award-title" "XSEDE: eXtreme Science and Engineering Discovery Environment" 
            "award-uri" "https://www.nsf.gov/awardsearch/showAward?AWD_ID=1053575" 
            "funder-identifier" "https://doi.org/10.13039/100000001" 
            "funder-identifier-type" "Crossref Funder ID" 
            "funder-name" "National Science Foundation" 
            "scheme-uri" "http://doi.org/"
        }
    ] 
    "kim-api-version" "2.0" 
    "maintainer-id" "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6" 
    "model-driver" "SW_MX2__MD_242389978788_001" 
    "potential-type" "sw" 
    "publication-year" "2018" 
    "source-citations" [
        {
            "author" "Wen, Mingjian and Shirodkar, Sharmila N. and Plech{\\'a}{\\v c}, Petr and Kaxiras, Efthimios and Elliott, Ryan S. and Tadmor, Ellad B." 
            "doi" "10.1063/1.5007842" 
            "journal" "Journal of Applied Physics" 
            "number" "24" 
            "pages" "244301" 
            "recordkey" "MO_201919462778_001a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "A force-matching {S}tillinger-{W}eber potential for {MoS}$_2$: {P}arameterization and {F}isher information theory based sensitivity analysis" 
            "volume" "122" 
            "year" "2017"
        }
    ] 
    "species" [
        "Mo" 
        "S"
    ] 
    "title" "Modified Stillinger-Weber potential (MX2) for monolayer MoS2 developed by Wen et al. (2017) v001"
}