Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system

@article{Juslin2005AnalyticalIP,
  title={Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system},
  author={Niklas Juslin and Paul Erhart and Petra Tr{\"a}skelin and Janne Nord and Krister O. E. Henriksson and Kai Nordlund and Emppu Salonen and Karsten Albe},
  journal={Journal of Applied Physics},
  year={2005},
  volume={98},
  pages={123520}
}
A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W–C–H. The model combines Brenner’s hydrocarbon potential with parameter sets for W–W, W–C, and W–H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W–H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting… 
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References

SHOWING 1-10 OF 139 REFERENCES
Force-based many-body interatomic potential for ZrC
A classical potential for ZrC is developed in the form of a modified second-moment approximation with emphasis on the strong directional dependence of the C–Zr interactions. The model has a minimal
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon
We propose an analytical interatomic potential for modeling platinum, carbon, and the platinum-carbon interaction using a single functional form. The ansatz chosen for this potential makes use of the
Angular forces in group-VI transition metals: Application to W(100).
  • Carlsson
  • Physics
    Physical review. B, Condensed matter
  • 1991
TLDR
Quantum-mechanical analysis based on a tight-binding model is used to generate a functional form for angular forces in transition metals that includes angular forces via both explicit many-body interaction terms and a matrix description of a site's local environment.
A simple empirical N-body potential for transition metals
Abstract A simple form of multi-ion interaction has been constructed for the purpose of atomistic simulation of transition metals. The model energy consists of a bonding term, which is the
A reactive empirical bond order (REBO) potential for hydrocarbon oxygen interactions
The expansion of the second-generation reactive empirical bond order (REBO) potential for hydrocarbons, as parametrized by Brenner and co-workers, to include oxygen is presented. This involves the
Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs
An analytical bond-order potential for GaAs is presented, that allows one to model a wide range of properties of GaAs compound structures, as well as the pure phases of gallium and arsenide,
Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide
We present an analytical bond-order potential for silicon, carbon, and silicon carbide that has been optimized by a systematic fitting scheme. The functional form is adopted from a preceding work
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films.
  • Brenner
  • Chemistry
    Physical review. B, Condensed matter
  • 1990
An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
We develop the embedded-atom method [Phys. Rev. Lett. 50, 1285 (1983)], based on density-functional theory, as a new means of calculating ground-state properties of realistic metal systems. We derive
...
1
2
3
4
5
...