Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles

The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. B...

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Veröffentlicht in:	Carbon (New York) 2021-01, Vol.171, p.806-813
Hauptverfasser:	Fukuhara, Satoru, Bal, Kristof M., Neyts, Erik C., Shibuta, Yasushi
Format:	Artikel
Sprache:	eng
Schlagworte:	Activation free energy Carbon Carbon nanotube Carbon nanotubes Dimers Enthalpy Entropy Entropy of activation Free energy Materials science Mathematical analysis Metadynamics Molecular dynamics Nanoparticles Nanotubes Nickel Nucleation Segregation Segregation process Transition metals Transition state theory
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