Carbon
C ADP Potential (angular dependent potential)
Latest: C.lammps.adp (07/12/2017) coming soon (hsheng@gmu.edu).
also available in the ITAP imd format
Potential formalism
potential funciton profiles: pair function, density function, embedding function, dipole function, and quardrupole function
First-principles database for C-ADP development
Method potfit force-matching code
Computational cost of C-ADP in simulating carbon (amorphous, density = 3.0 g/cc)
See LAMMPS benchmarks: http://lammps.sandia.gov/bench.html#potentials
Ref. http://carbonpotentials.org/potential
Other C interatomic potentials within the literature
http://carbonpotentials.org/potential
Tersoff
J. Tersoff, Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon, Phys. Rev. Lett. 2879 (1988).
[does not include van der Walls interactions]
Brenner
D. W. Brenner, Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films, Phys. Rev. B 42, 9458 (1990) and Erratum Phys. Rev. B 46, 1948 (1992).
[ Widely used in mechanical properties of CNTs. The torsion terms are not included.. affecting the torsional buckling of CNTs.]
P. Erhart and Karsten Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Phys. Rev. B 71, 035211 (2005) - http://dx.doi.org/10.1103/PhysRevB.71.035211
Screened BOP
T. Kumagai, S. Hara, J. Choi, S. Izumi, and T. Kato, Development of empirical bond-order-type interatomic potential for amorphous carbon structures, Journal of Applied Physics 105, 064310 (2009)
Analytical BOP
X.W. Zhou, D.K. Ward and M.E. Foster, An analytical bond-order potential for carbon, J. Comp. Chem. 36, 1719 (2015)
REBO (second generation)
D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons, J. Phys.: Condens. Matter 14, 783 (2002) - http://dx.doi.org/10.1088/0953-8984/14/4/312
AIREBO
S.J. Stuart, A reactive potential for hydrocarbons with intermolecular interactions, J. Chem.Phys. 112, 6472 (2000). https://en.wikipedia.org/wiki/Reactive_empirical_bond_order
SED-REBO
R. Perriot, X. Gu, Y. Lin, V. V. Zhakhovsky, and I. I. Oleynik, Screened environment-dependent reactive empirical bond-order potential for atomistic simulations of carbon materials, Phys. Rev. B 88, 064101 (2013)
R. Perriot, Development of interatomic potentials for large-scale molecular dynamics simulations of carbon materials under extreme conditions, Graduate Thesis, University of South Florida (2012)
LCBOPII
J. H. Los, L.M. Ghiringhelli, E. J. Meijer, and A. Fasolino, Improved long-range reactive bond-order potential for carbon. I. Construction
Phys. Rev. B 72, 214102 (2005) and Erratum Phys. Rev. B 73, 229901 (2006)
L.M. Ghiringhelli, J.H. Los, A. Fasolino, and E. Jan Meijer, Improved long-range reactive bond-order potential for carbon. II. Molecular simulation of liquid carbon, Phys. Rev. B 72, 214103 (2005)
M. Patelkou, Pushing and Sliding Allotropes of Carbon, Thesis (2013)
REAXFF
K. Chenoweth , A. C. T. van Duin , and W. A. Goddard , III, ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation, J. Phys. Chem. A 112,1040 (2008).
S.G. Srinivasan, A.C.T. van Duin and P. Ganesh, Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene, J. Phys. Chem. A119, 571 (2015).
Neural networks
R.Z. Khaliullin, H. Eshet, T.D. Kühne, J. Behler, and M. Parrinello, Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface, Phys. Rev. B 81, 100103 (2010).
R.Z. Khaliullin, H. Eshet, T.D. Kühne, J. Behler, and M. Parrinello, Nucleation mechanism for the direct graphite-to-diamond phase transition, Nature Materials 10, 693–697 (2011).
EDIP
N. A. Marks, Generalizing the environment-dependent interaction potential for carbon, Phys. Rev. B. 63, 0635401 (2001).
N. Marks, Modelling diamond-like carbon with the environment-dependent interaction potential, J. Phys. Cond. Mat. 14 (2002)
MEAM
B.J. Lee and J.W. Lee, A modified embedded atom method interatomic potential for carbon, Computer Coupling of Phase Diagrams and Thermochemistry 29, 7 (2005)
GAP
V. L. Deringer and G. Csányi, Machine learning based interatomic potential for amorphous carbon, Phys. Rev. B 95, 094203 (2017).
DREIDING
S.L. Mayo, B.D. Olafson, and W. A. Goddard III, DREIDING: A generic force field for molecular simulations. Journal of Physical Chemistry, 94, 26 (1990)
Keating
B. R. Djordjević, M. F. Thorpe, and F. Wooten, Computer model of tetrahedral amorphous diamond, Phys. Rev. B 52, 5685 (1995)
Miscellaneous
C. de Tomas, I. Suarez-Martines, and N.A. Marks, Graphitization of amorphous carbons: A comparative study of interatomic potentials, Carbon 109, 681 (2016).
V.E. Zalizniak and O.A. Zolotov, Efficient embedded atom method interatomic potential for graphite and carbon nanostructures, Molecular Simulation (2017)
Potential Validation
Crystal equation of state: comparisons between ADP and DFT calculations
See below for more details of each structure.
Graphene ripples
Phonon dispersion curves
CNTs
C60 crystal
Graphitization
Graphite out-of-plane MSD
Graphite melting
A.I.Savvatimskiy, Measurements of the melting point of graphite and the properties of liquid carbon (a review for 1963–2003), Carbon 43, 1115 (2005)
Diamond melting
Nano-twinned diamond
Diamond nucleation from the melt
M-carbon nucleation
Shock-induced graphite-to-diamond transformation
D. Kraus, et al., Nanosecond formation of diamond and lonsdaleite by shock compression of graphite, Nat. Comm. 7, 10970 (2016)
N. Pineau, Molecular Dynamics Simulations of Shock Compressed Graphite, J. Phys. Chem. C17, 12778, (2013)
Liquid carbon
Glassy carbon (types I and II)
Amorphous diamond
Graphite-to-Diamond transition pathways
Carbon Phase Diagram
