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Research Interests

    My research interests lie in the material interfaces: solid-solid interface, solid-liquid interface, and liquid-liquid interface etc. Topics of my particular interests include:

• Briding 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;

Recent developments

• 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 presented 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;
   

• Bridging method for atomistic simulation and nano/micro particle simulation:
   

• 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 3.78Å, which is only 1% smaller than that of Si, making it a possible choice for defect-free Si/SiO₂ superlattice.
   

• Structure of fluorapatite [001]-water interface:
   

• First principles calculations of XANES spectral of Co K-edge of Vitamin B₁₂ and its derivatives: