Fe-O ReaxFF

Leon C Thijs1, Efstratios M Kritikos2, Andrea Giusti2

  • 1Department of Mechanical Engineering, Eindhoven University of Technology, P.O. Box 513, Eindhoven 5600 MB, Netherlands.

PubMed
概括

液体铁氧化的分子动力学模拟显示,基于所选反应力场 (ReaxFF) 的特性存在显著差异. 需要改进的ReaxFF来准确建模铁氧系统.

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