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High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields
2018
Journal of Physics: Condensed Matter
In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic activities. FFs are often designed for a specific application, hence, this database allows the user to understand whether a FF is suitable for investigating particular defect and surface-related material properties. The FF results are compared to density functional
doi:10.1088/1361-648x/aadaff
pmid:30117438
fatcat:kjlnzxvhzzggvjsxhb44kosh34