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Charge-optimized Many Body Potentials for Heterogeneous Interfaces: Metal/Metal Oxides/Organic Molecules Simon R. Phillpot, University of Florida, DMR 1005779. Second-generation Charge-Optimized Many Body (COMB) Potentials developed for Si/SiO 2 , Hf/HfO 2 , Cu/Cu 2 O and Ti/TiO 2 systems a

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Charge-optimized Many Body Potentials for Heterogeneous Interfaces: Metal/Metal Oxides/Organic MoleculesSimon R. Phillpot, University of Florida, DMR 1005779

  • Second-generation Charge-Optimized Many Body (COMB) Potentials developed for Si/SiO2, Hf/HfO2, Cu/Cu2O and Ti/TiO2 systems a
  • COMB (2nd Gen.) implemented in community popular MD software: Large-scale Atomic/Molecular Massively Parallel Simulator, LAMMPS b, freely available to public
  • COMB has been applied to study: semiconductor and gate oxide interfaces, metal and oxide barriers interfaces, nanoindentation simulations of semiconductor and oxide interfaces, oxidation of Si and Cu surfaces, titanium dioxide surfaces and others.

Data for the plot obtained from LAMMPS website benchmarks. Tests conducted on 32,000 atom structures. The plot shows:

1) COMB potential is successfully implemented in LAMMPS

2) With the increase of computer power, methods are becoming more expensive but more flexible and accurate

a T.-R. Shan, et al., Phys. Rev. B 81, 125328 (2010).

b http://lammps.sandia.gov

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Charge-optimized Many Body Potentials for Heterogeneous Interfaces: Metal/Metal Oxides/Organic MoleculesSimon R. Phillpot, University of Florida, DMR 1005779

  • Ongoing development of 3rd generation COMB potentials, to further include:
    • Organic molecules: C/H/O/N, NOx
    • Technologically significant metals: Zr, Zn, Ti, Al and U
    • Oxides and Nitrides: ZrO2, ZnO, TiN, AlN, Al2O3 and UO2
    • Improved functional formalisms to increase flexibility, accuracy and transferability
    • Being implemented into LAMMPS; beta version released within group for testing

atomic/molecular polarizations

Newly added or modified

radical and dihedral terms

modified angular term

T. Liang, et al., in preparation

tri-cubic spline coordination function

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Charge-optimized Many Body Potentials for Heterogeneous Interfaces: Metal/Metal Oxides/Organic MoleculesSimon R. Phillpot, University of Florida, DMR 1005779

Students working on molecular dynamics simulations of nanoindentation of semiconductor and gate oxide interface systems. From left to right: Yu-Ting Cheng (grad.), Xuan Sun (grad.), Tzu-Ray Shan (grad., mentor of the students), and Caroline Sileo (undergrad.)

Students who have worked on molecular dynamics simulations of Cu nano-clusters interacting with ZnO surfaces. Left: George Anemogiannis (high school), right: Yu-Ting Cheng (grad., George”s mentor)