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- W1964081167 abstract "First nearest-neighbor models are routinely used for atomistic modeling of covalent materials. Neighbors are usually determined by looking for atoms within a fixed interaction range. While these models provide a faithful description of material properties near equilibrium, the limited interaction range introduces problems in heterogeneous environments and when bond-breaking processes are of concern. We demonstrate in this Rapid Communication that the reliability of reactive bond-order potentials is substantially improved by using an environment-dependent first nearest-neighbor definition." @default.
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- W1964081167 date "2008-10-07" @default.
- W1964081167 modified "2023-09-26" @default.
- W1964081167 title "Describing bond-breaking processes by reactive potentials: Importance of an environment-dependent interaction range" @default.
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- W1964081167 doi "https://doi.org/10.1103/physrevb.78.161402" @default.
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