An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method
نویسندگان
چکیده
منابع مشابه
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 first-principles (FP) database consisting of (1) bond distances, bond angles, and atomization ener...
متن کاملA modified embedded-atom method interatomic potential for the Fe–C system
A modified embedded-atom method (MEAM) interatomic potential for the Fe–C binary system has been developed using previous MEAM potentials of Fe and C. The potential parameters were determined by fitting to experimental information on the dilute heat of solution of carbon, the vacancy–carbon binding energy and its configuration, the location of interstitial carbon atoms and the migration energy ...
متن کاملDeveloping a second nearest-neighbor modified embedded atom method interatomic potential for lithium
This paper reports the development of a second nearest-neighbor modified embedded atom method (2NN MEAM) interatomic potential for lithium (Li). The 2NN MEAM potential contains 14 adjustable parameters. For a given set of these parameters, a number of physical properties of Li were predicted by molecular dynamics (MD) simulations. By fitting these MD predictions to their corresponding values fr...
متن کاملImproved modified embedded-atom method potentials for gold and silicon
The modified embedded-atom method interatomic potentials for pure gold and pure silicon are improved in their melting point and latent heat predictions, by modifying the multi-body screening function and the equation of state function. The fitting of the new parameters requires rapid calculations of melting point and latent heat, which are enabled by efficient free-energy methods. The results p...
متن کاملModified charge transfer–embedded atom method potential for metalÕmetal oxide systems
X. W. Zhou,* H. N. G. Wadley, J.-S. Filhol, and M. N. Neurock Department of Materials Science and Engineering, School of Engineering and Applied Science, University of Virginia, Charlottesville, Virginia 22903, USA Department of Chemical Engineering, School of Engineering and Applied Science, University of Virginia, Charlottesville, Virginia 22903, USA ~Received 13 February 2003; revised manusc...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Phys. Chem. Chem. Phys.
سال: 2014
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c4cp00027g