Research

Interests & Developments

MY RESEARCH INTEREST

My research interests lie in the material interfaces:

  • Solid-Solid Interface
  • Solid-Liquid Interface
  • And Liquid-Liquid Interface etc.

TOPIC OF MY PARTICULAR INTERESTS INCLUDES:

  • Bridging theory for atomistic simulation and nano/micro particle simulation
  • Nanoscale intergranular structure/properties: Al2O3 grain-boundary, Si3N4 intergranular thin film
  • Solid-liquid interface structure/properties:  fluorapatite-water interface
  • Electronic structure and properties of biomolecules: Vitamin B12, DNA, Ferrocene peptide, etc

 

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RECENT PROJECTS

  • Computational Studies of Boron Carbide
  • Modeling of prismatic interface of silicon nitride ceramics
  • REVVO: A Tiny 8-node Power Mac Cluster
  • 3D imaging of ceramics and dental tissue (at ORNL)
  • Mechanical properties of intergranular thin film in Si3N4
  • Calculating X-ray near edge structure (XANES) of Vatimin B12 and its derivatives
  • First-principles modeling of fluorapatite-water interface

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RECENT DEVELOPMENTS

1. Scanning Probe Microscope

2. Origin of equilibrium intergranular thin film (IGF) in Si3N4 ceramics: A general theory for nanometer scale equilibrium thin film between two phases was proposed by D.R. Clarke in 1987 and 1993. However, little evidence had been found in the last 18 years, largely due to the facts that many of parameters used in his theory are either very difficult to measure experimentally or inaccessible by accurate computer simulations because of the complexity of the nanoscale disordered film. Our recent first principles modeling of IGF presents for the first time "numerical experiments" evidences in support of D.R. Clarke's theory;

3. Bridging method for atomistic simulation and nano/micro particle simulation

4. New SiO2 phase with a high dielectric constant and a suitable lattice constant for Si/SiO2 superlattice: We have recently discovered a metastable cubic phase of SiO2, i-phase, which has a density between stishovite and coesite. i-phase has an high dielectric constant (10/static; 3.3/optical). Moreover, the lattice parameter of the i-phase is 3.78A which is only 1% smaller than that of Si, making it a possible choice for defect-free Si/SiO2 superlattice.

5. Structure of fluorapatite [001]-water interface

6. First principles calculations of XANES spectral of Co K-edge of Vitamin B12 and its derivatives

 

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multiscale

 

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webpage contact:
Lizhi Ouyang