An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We parameterized the potential by fitting to a large experimental and f...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2014-04, Vol.16 (13), p.6233-6249
Hauptverfasser:	Nouranian, S, Tschopp, M. A, Gwaltney, S. R, Baskes, M. I, Horstemeyer, M. F
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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