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Last updated:
08. 31. 2009 13:58:13

Research Interest

• Interface physics and chemistry: solid-solid (intergranular film, grain-boundary, etc.), solid-liquid(bone, tissue)

• Multiscale modeling of composite material (developing coarse-graining techniques)

• Electronic structure and properties of biomolecule (Vitamin B₁₂, DNA, Ferrocene peptide, etc.)
  
  

Recent projects

• Computational Studies of Boron Carbide

•  Modeling of prismatic interface of silicon nitride ceramics

• REVVO: A Tiny 8-node PowerMac 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

Software Development

• Fist:          A first principles XANES/ELNES package for large system

• DefAna:    A local strain analysis program for modeling material elastic-plastic behaviors

• GPT:         A first principles free energy calculation program using quasi-harmonic approximation

Recent publications

•  W.Y. Ching, Jun Chen, Paul Rulis, Lizhi Ouyang, and Anil Misra, "ab initio Modeling of Clean and and Y-doped Grain Boundaries in Alumina and Intergranular Glassy Films (IGF) in β-Si3N4 " J. Materials Science (In press, 2006)

• S. Yang, L. Ouyang, J.M. Phillips and W.Y. Ching, "First-principles Density Functional Theory Calculation of Methane Adsorption on Graphite(0001) Surface", Phys. Rev. B73, 165407-1-11(2006)

• W.Y. Ching, Paul Rulis, Yong-Nian Xu and L. Ouyang, "The Electronic Structure and Spectroscopic Properties of 3C, 2H, 4H, 6H, 15R, 21R Polymorphs of SiC", Materials Science and Engineering A, 422 C1-2, 147-156 (2006)

• J. Chen, P. Rulis, Lizhi Ouyang, A. Misra, and W.Y. Ching, "Complex Nonlinear Deformation of Nanometer Intergranular Glassy Films in β-Si3N4 ", Phys. Rev. Lett. 95, 256103 (2005)

• Lizhi Ouyang*, Wai-Yim Ching, " Predicting a high density phase of SiO₂ with  high dielectric constant ", Phys. Stat. Sol. (b) 242, R66 (2005)

• Lizhi Ouyang*, Paul Rulis, Wai-Yim Ching; Miroslav Slouf, Giorgio Nardin, Lucio Randaccio "Electric Structure and Bondings in Hydroxocobalamin" Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 61, 1647, 2005 (invited)

• Jun Chen, Yong-Nian Xu, Paul Rulis, Lizhi Ouyang, W.Y. Ching "ab-initio tensor experiments on Y-doped ∑=3 grain boundary in α-Al2O3" Acta Materialia, 53, 403, 2004.