Assessment of Vacancy Formation and Surface Energies of Materials using Classical Force-Fields

3 Apr 2018Kamal ChoudharyAdam J. BiacchiSupriyo GhoshLucas HaleAngela R. Hight WalkerFrancesca Tavazza

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... (read more)

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