Bulletin of the American Physical Society

2005 APS March Meeting

Monday–Friday, March 21–25, 2005; Los Angeles, CA

Session Index

Session W26: First-Principles Simulation of Complex Materials	Show Abstracts
Sponsoring Units: DCOMP DMP Chair: Steven Erwin, NRL Room: LACC 501B

Thursday, March 24, 2005 2:30PM - 2:42PM		W26.00001: Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers Gun-Do Lee, Euijoon Yoon, Nong-Moon Hwang Preview Abstract
Thursday, March 24, 2005 2:42PM - 2:54PM		W26.00002: Alloying Contributions to Twinnability in Nickel: Testing the Rule of Thumb Donald Siegel Preview Abstract
Thursday, March 24, 2005 2:54PM - 3:06PM		W26.00003: First principles studies of self-polarization in electroactive polymers Serge Nakhmanson, Marco Buongiorno Nardelli, Jerry Bernholc Preview Abstract
Thursday, March 24, 2005 3:06PM - 3:18PM		W26.00004: Theoretical proposal and investigation of ferroelectric superlattices incorporating head-to-head and tail-to-tail 180$^\circ$ domain walls Xifan Wu, David Vanderbilt Preview Abstract
Thursday, March 24, 2005 3:18PM - 3:30PM		W26.00005: A First Principles Study of Graphitic-Like Structures of SiC Ming Yu, C.S. Jayanthi, S.Y. Wu Preview Abstract
Thursday, March 24, 2005 3:30PM - 3:42PM		W26.00006: First Principles Study of Nanotubes of Boron. Kah Chun Lau, Ranjit Pati, Ravindra Pandey Preview Abstract
Thursday, March 24, 2005 3:42PM - 3:54PM		W26.00007: First-principles simulations at constant electric polarization Oswaldo Dieguez, David Vanderbilt Preview Abstract
Thursday, March 24, 2005 3:54PM - 4:06PM		W26.00008: Adsorption and Diffusion of Pt and Au on the Stoichiometric and Reduced TiO$_2$ Rutile (110) Surfaces Hakim Iddir, Serdar Ogut, Nigel Browning, Mark Disko Preview Abstract
Thursday, March 24, 2005 4:06PM - 4:18PM		W26.00009: Characterization of Silicon Nitride/Lanthanide-Oxide Interfaces at the Atomic Scale by Scanning Transmission Electron Microscopy and Density Functional Theory J. C. Idrobo, A. Ziegler, M. Cinibulk, C. Kisielowski, R. Ritchie, N. Browning, S. Ogut Preview Abstract
Thursday, March 24, 2005 4:18PM - 4:30PM		W26.00010: Supercell issues in density functional calculations P.A. Schultz, R.M. van Ginhoven, T.R. Mattsson, A.E. Mattsson Preview Abstract
Thursday, March 24, 2005 4:30PM - 4:42PM		W26.00011: Optimal Cluster Expansions: Predicting Alloy Thermodynamics with Desired Accuracy Nikolai Zarkevich, Duane D. Johnson Preview Abstract
Thursday, March 24, 2005 4:42PM - 4:54PM		W26.00012: Theoretical Study of Encapsulated Alkali Metal Atoms in Nanoporous Channels of ITQ-4 Zeolite: One-Dimensional Metals and Inorganic Electrides Hong Li, S. D. Mahanti Preview Abstract
Thursday, March 24, 2005 4:54PM - 5:06PM		W26.00013: Geometric simulation of structures containing rigid units Stephen Wells Preview Abstract
Thursday, March 24, 2005 5:06PM - 5:18PM		W26.00014: A theoretical measure for deformation twinning in FCC metals Noam Bernstein, Ellad Tadmor Preview Abstract
Thursday, March 24, 2005 5:18PM - 5:30PM		W26.00015: A First-principles Investigation of Superionic Behavior: $\alpha$-AgI as a Case Study Brandon Wood, Nicola Marzari Preview Abstract
		W26.00016: Excited spin multiplets of magnetic molecules from a DFT-based many-spin Hamiltonian Kyungwha Park, Mark Pederson, C. Stephen Hellberg Preview Abstract

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Bulletin of the American Physical Society

2005 APS March Meeting

Monday–Friday, March 21–25, 2005; Los Angeles, CA

Session Index

Session W26: First-Principles Simulation of Complex Materials

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