A ReaXFF carbon potential for radiation damage studies

Roger Smith,Kenny Jolley,Christopher D. Latham,Malcolm Heggie,Adri C. T. van Duin,Diana van Duin,Houzheng Wu

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms（2017）

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摘要

•A new reactive force field potential.•Reproduces defect energies and pathways calculated from DFT.•Molecular dynamics cascades reproduce these defects.

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关键词

Graphite,Semi-empirical potential,Density-functional calculations,Defects,Cascades

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