期刊
PHYSICAL REVIEW B
卷 78, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.161402
关键词
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资金
- Fraunhofer project CarNAk
- BMBF project OTRISKO.
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.
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