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

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Presentation transcript:

Charge-optimized Many Body Potentials for Heterogeneous Interfaces: Metal/Metal Oxides/Organic Molecules Simon R. Phillpot, University of Florida, DMR l 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 l COMB (2 nd Gen.) implemented in community popular MD software: Large-scale Atomic/Molecular Massively Parallel Simulator, LAMMPS b, freely available to public l 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. a T.-R. Shan, et al., Phys. Rev. B 81, (2010). b 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

l Ongoing development of 3 rd generation COMB potentials, to further include: l Organic molecules: C/H/O/N, NO x l Technologically significant metals: Zr, Zn, Ti, Al and U l Oxides and Nitrides: ZrO 2, ZnO, TiN, AlN, Al 2 O 3 and UO 2 l Improved functional formalisms to increase flexibility, accuracy and transferability l Being implemented into LAMMPS; beta version released within group for testing l Newly added or modified modified angular term tri-cubic spline coordination function radical and dihedral terms T. Liang, et al., in preparation Charge-optimized Many Body Potentials for Heterogeneous Interfaces: Metal/Metal Oxides/Organic Molecules Simon R. Phillpot, University of Florida, DMR atomic/molecular polarizations

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