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Author: anne chaka

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21. A Hybrid, Quantum-Classical Approach for the Computation of Dislocation Properties in Real Materials: Method, Limitations and Applications
Published: Date unknown
Authors: Francesca M Tavazza, Lyle E Levine, Anne Marie Chaka
Abstract: In this work we introduce a hybrid ab initio-classical simulation methodology designed to incorporate the chemistry into the description of phenomena that, intrinsically, require very large systems to be properly described. This hybrid approach allo ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=853469

22. Atomistic Insights into Disclocation Dynamics in Metal Forming
Published: Date unknown
Authors: Francesca M Tavazza, Anne Marie Chaka, Lyle E Levine
Abstract: Almost all of the mechanical behavior changes that occur during plastic deformation result from the evolution of dislocation structures. Statistical models, like strain percolation theory, have been developed to understand the transport of dislocati ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=853338

23. Crystal Asymmetry Induces Single-Atom Chain Formation in Gold Nanowires
Published: Date unknown
Authors: Francesca M Tavazza, A Hasmy, Lyle E Levine, Anne Marie Chaka, Luis Cipriano Rincon, M Marquez, Carlos A Gonzalez
Abstract: We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that the chain fo ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=853491

24. Density Functional Theory Study of the Clean and Hydrated Hematite (1 102) Surfaces
Published: Date unknown
Authors: Cynthia S Lo, Kunaljeet Tanwar, Anne Marie Chaka, Thomas P. Trainor
Abstract: The structures of the clean and hydrated hematite alpha-Fe2O3 (1-102) surfaces were investigated using density functional theory, and the free energies of the surfaces in chemical equilibrium with water were calculated as a function of temperature an ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831998

25. Experimental and Theoretical Evidence for an Octahedral Coordination of AlEDTA- in Aqueous Solution
Published: Date unknown
Authors: Orkid Coskuner, Michael Hay, Emily Jarvis, Anne Marie Chaka, Satis Myneni
Abstract: The structure of the AlEDTA- (EDTA=ethylenediaminetetraacetate) complex in aqueous solution and its relationship to its crystalline structure have been debated based on X-ray and NMR measurements with different interpretations of the spectra suggesti ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831999

26. Structure and Reactivity of the Hydrated Hematite (0001) Surface
Published: Date unknown
Authors: T P Trainor, Anne Marie Chaka, P J Eng, M Newville, G A Waychunas, J G Catalano, G E Brown
Abstract: Hematite (alpha-Fe^d^2^u^O^d^3^u^) is significantly more reactive to water and metal ions than its isostructure corundum (alpha-Al^d^2^u^O^d3^u) under environmental conditions. However, the reason for this difference is not understood. Using crystal ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831916

27. Termination Methods for Ab Initio Simulations of Metallic Clusters for Hybrid Modeling
Published: Date unknown
Authors: Francesca M Tavazza, Anne Marie Chaka, Lyle E Levine
Abstract: Hybrid simulations are widely used in material science to investigate phenomena that require both a large system size and a high level of accuracy in critical regions. The most persistent difficulty lies in bridging between models that are optimized ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=853460



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