{
    "content-origin" "LAMMPS package 30-Jul-2021" 
    "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" 
    "description" "Cd-Zn-Te ternary alloyed semiconductor compounds are key materials in radiation detection and photovoltaic applications. Currently, crystalline defects such as dislocations limit the performance of these materials. Atomistic simulations are a powerful method for exploring crystalline defects at a resolution unattainable by experimental techniques. To enable accurate atomistic simulations of defects in the Cd-Zn-Te systems, we develop a full Cd-Zn-Te ternary bond-order potential. This Cd-Zn-Te potential has numerous unique advantages over other potential formulations: (1) It is analytically derived from quantum mechanical theories and is therefore more likely to be transferable to environments that are not explicitly tested. (2) A variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces are explicitly considered during parameterization. As a result, the potential captures structural and property trends close to those seen in experiments and quantum mechanical calculations and provides a good description of melting temperature, defect characteristics, and surface reconstructions. (3) Most importantly, this potential is validated to correctly predict the crystalline growth of the ground-state structures for Cd, Zn, Te elements as well as CdTe, ZnTe, and Cd1\u2212xZnxTe compounds during highly challenging molecular dynamics vapor deposition simulations.\n\n\nHISTORY:\n\nChanges in version 001:\n* Ghost atom communication cutoff increased from 14.70 Angstroms to 14.71 Angstroms to account for new, more strict comparison with max bop cutoff done in recent LAMMPS versions" 
    "developer" [
        "6d548606-2cec-46c9-8806-eceef4f2f487" 
        "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407" 
        "39b46b6c-d1b5-4b2d-8a61-f1dfa060778b" 
        "7c26cbe8-4304-4a14-a539-35f88c03ad78" 
        "58ffc68c-c4b6-4972-a9dd-ecc48374e731"
    ] 
    "doi" "10.25950/778f8388" 
    "domain" "openkim.org" 
    "extended-id" "Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001" 
    "kim-api-version" "2.2" 
    "maintainer-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" 
    "potential-type" "bop" 
    "publication-year" "2021" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "bop" 
    "source-citations" [
        {
            "author" "Ward, D. K. and Zhou, X. W. and Wong, B. M. and Doty, F. P. and Zimmerman, J. A." 
            "doi" "10.1103/physrevb.86.245203" 
            "journal" "Physical Review B" 
            "month" "dec" 
            "number" "24" 
            "publisher" "American Physical Society ({APS})" 
            "recordkey" "SM_409035133405_001a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "Analytical bond-order potential for the Cd-Zn-Te ternary system" 
            "url" "https://doi.org/10.1103/physrevb.86.245203" 
            "volume" "86" 
            "year" "2012"
        }
    ] 
    "species" [
        "Cd" 
        "Te" 
        "Zn"
    ] 
    "title" "LAMMPS BOP potential for the Cd-Zn-Te system developed by Ward et al. (2012) v001"
}