Alloy Theory
ORAL · B23 ·
Presentations
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Optimized basis-set representation for electronic-structure methods: Better Energetics
ORAL
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Authors
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Aftab Alam
- University of Illinois at Urbana Champaign
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Duane Johnson
- University of Illinois at Urbana Champaign
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Applications of the KKR-DCA: A Finite-Temperature Density Functional Theory to Predict Chemical Short-Range Order Effects in Disordered Metallic Alloys
ORAL
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Authors
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D.A. Biava
- University of Illinois
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D.D. Johnson
- University of Illinois
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Electronic and Magnetic properties of NbFe$_2$: An itinerant magnet near a quantum critical point
ORAL
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Authors
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Alaska Subedi
- Oak Ridge National Laboratory and University of Tennessee
- Materials Science and Technology Division, ORNL
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David Singh
- Oak Ridge National Laboratory
- Material Science and Technology Division, Oak Ridge National Lab
- Materials Science and Tech. Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831, USA
- Materials Science and Technology Division, ORNL
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First-principles calculations of free energies of unstable phases: The case of fcc W
ORAL
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Authors
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Vidvuds Ozolins
- University of California, Los Angeles
- Department of Materials Science and Engineering, University of California, Los Angeles
- University of California Los Angeles
- UCLA
- Department of Materials Science \& Engineering, University of California, Los Angeles
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Anomalies in the bulk properties of single crystalline Niobium
ORAL
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Authors
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Richard K. Bollinger
- Montana State University
- Montana State Universtity
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J. J. Neumeier
- Montana State Universtity
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B. D. White
- Montana State Universtity
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Yoko Suzuki
- National High Magnetic Field Laboratory - Los Alamos National Laboratory
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A. Migliori
- National High Magnetic Field Laboratory - Los Alamos National Laboratory
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Jon Betts
- National High Magnetic Field Laboratory - Los Alamos National Laboratory
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H. R. Z. Sandim
- Escola de Engenharia de Lorena -USP
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C. A. M. dos Santos
- Escola de Engenharia de Lorena -USP
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Development of an Embedded-Atom Method Potential for Niobium
ORAL
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Authors
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Michael R. Fellinger
- The Ohio State University
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John W. Wilkins
- The Ohio State University
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Ab initio up to the melting point: Anharmonicity and vacancies in aluminum
ORAL
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Authors
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B. Grabowski
- Max-Planck-Institut D\"usseldorf, Germany
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L. Ismer
- Max-Planck-Institut D\"usseldorf, Germany
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T. Hickel
- Max-Planck-Institut D\"usseldorf, Germany
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J. Neugebauer
- Max-Planck-Institut D\"usseldorf, Germany
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New Generation Structural Materials: Ab initio Based Modeling of High-Entropy Alloys
ORAL
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Authors
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G. Malcolm Stocks
- Oak Ridge National Laboratory
- Oak Ridge National Laboratory, Division of Materials Science and Technology
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Xing-Qiu Chen
- Oak Ridge National Laboratory, Division of Materials Science and Technology
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Easo P. George
- Oak Ridge National Laboratory, Division of Materials Science and Technology
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Chonglong Fu
- Oak Ridge National Laboratory, Division of Materials Science and Technology
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Takeshi Egami
- Oak Ridge National Laboratory, Division of Materials Science and Technology
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High-throuput formalism and calculation of Ag, Au, Cd, Co, Cr, Ir, W, and Zn solubility in Ti from first-principles
ORAL
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Authors
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Roman Chepulskyy
- Duke University
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Stefano Curtarolo
- Duke University
- Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics
- Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University - Durham NC 27708
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Alternative alloys for catalysts and platinum jewelry? New structures in Pt-Hf and Pt-Mo
ORAL
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Authors
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Erin Gilmartin
- Brigham Young University
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Jacqueline Corbitt
- Brigham Young University
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Gus Hart
- Brigham Young University
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New structures in Pd-rich ordered alloys
ORAL
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Authors
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Jacqueline Corbitt
- Brigham Young University
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Erin Gilmartin
- Brigham Young University
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Gus Hart
- Brigham Young University
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Verification and refinement of the Al-Mg-Zn $\Phi$ phase crystal structure model
ORAL
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Authors
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Jeff Houze
- Center for Advanced Vehicular Systems, Mississippi State University
- Mississippi State University
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Bohumir Jelinek
- Mississippi State University
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Sungho Kim
- Center for Advanced Vehicular Systems, Mississippi State University
- Mississippi State University
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Seong-Gon Kim
- Mississippi State University
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Mark Horstemeyer
- Mississippi State University
- Center for Advanced Vehicular Systems, Mississippi State University
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An ab initio study of the crystal structure of the Tau-phase in Al-Mg-Zn alloys
ORAL
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Authors
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Laalitha Liyanage
- Center for Advanced Vehicular Systems, Mississippi State University
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Jeff Houze
- Center for Advanced Vehicular Systems, Mississippi State University
- Mississippi State University
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Sungho Kim
- Center for Advanced Vehicular Systems, Mississippi State University
- Mississippi State University
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Mark Horstemeyer
- Mississippi State University
- Center for Advanced Vehicular Systems, Mississippi State University
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Seong-Gon Kim
- Mississippi State University
- Center for Advanced Vehicular Systems, Mississippi State University
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Magnesium phase diagrams: Have you seen us?
ORAL
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Authors
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Gus Hart
- Brigham Young University
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Stefano Curtarolo
- Duke University
- Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics
- Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University - Durham NC 27708
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First-principles thermodynamics of point defects and off-stoichiometry in \textit{$\beta $}-Mg$_{17}$Al$_{12}$
ORAL
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Authors
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Dongwon Shin
- Northwestern University
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Christopher Wolverton
- Northwestern University
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