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2014 MRS Spring Meeting Logo2014 MRS Spring Meeting & Exhibit

April 21-25, 2014 | San Francisco
Meeting Chairs: Jose A. Garrido, Sergei V. Kalinin, Edson R. Leite, David Parrillo, Molly Stevens


Symposium QQ : Computationally Enabled Discoveries in Synthesis, Structure and Properties of Nanoscale Materials

2014-04-22   Show All Abstracts

Symposium Organizers

Jian Wang, Los Alamos National Laboratory
Hanchen Huang, University of Connecticut
Feng Liu, University of Utah
QQ2: Fabrication and Growth Mechanisms of Nanoscale Materials
Session Chairs
Hanchen Huang
Eric Puma
Tuesday PM, April 22, 2014
Moscone West, Level 2, Room 2010

2:30 AM - QQ2.01
Dynamics of the Early Growth Stages in Thin Films Deposited by Pulsed Vapor Fluxes

Bo Lue 1 Viktor Elofsson 1 Peter E Muenger 1 2 Kostas Sarakinos 1

1Institute of Physics, Chemistry and Biology Linkoeping Sweden2National Supercomputer Centre in Linkoeping Linkoeping Sweden

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2:45 AM - QQ2.02
Computational Modeling of Fabrication of Nanoneedle Involving Phase Transformation in Ag2Ga Alloy

Linan Zhang 1 Dongchoul Kim 1

1Sogang University Seoul Republic of Korea

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3:00 AM - *QQ2.03
Crystalline Sheets and Nanomembranes: Experiments in Need of Theoretical Support

Max Lagally 1

1Univ of Wisconsin Madison USA

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3:30 AM - QQ2.04
Numerical Simulations on Morphology-Dependent Adhesions of Complex Interfaces in Hybrid Nanofilms

Youngho Park 1 Ji-Eun Choi 1 Sangil Hyun 1 Eunhae Koo 1 Steven Valone 2

1Korea Institute of Ceramic Engineering amp; Technology Seoul Republic of Korea2Los Alamos National Lab Los Alamos USA

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3:45 AM - QQ2.05
Computaional Nano-Materials Design of Self-Organization of Konbu-Phase in Cd(Te, S) and Cd(Te, Se) for High Efficiency Photovoltaic Solar-Cells

Masamune Oshitani 1 Hiroshi Katayama-Yoshida 1 Kazunori Sato 2 3 Hideo Asahina 1

1Osaka University Toyonaka Japan2Osaka University Suita Japan3PRESTO-JST Kawaguchi Japan

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4:00 AM - QQ2
BREAK

4:30 AM - *QQ2.06
A Theory of Growing Crystalline Metallic Nanorods Using Physical Vapor Deposition

Xiaobin Niu 1 Hanchen Huang 2 1

1University of Connecticut Storrs USA2Northeastern University Boston USA

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5:00 AM - *QQ2.07
Modeling BTO Nanoparticle Permittivity in Stable Dispersions

Sun Hwi Bang 1 Nate Bean 1 Jean-Claude de Sugny 1 Robert Gambee 1 Eric Puma 2 Richard Haskell 1 Adrian Hightower 1 Todd Monson 3

1Harvey Mudd College Claremont USA2Pomona College Claremont USA3Sandia National Laboratories Albuquerque USA

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5:30 AM - QQ2.08
Characterization of Green Synthesized Copper Nanoparticles Stabilized by Ocimum Leaf Extract

Annapurna Sathiraju 1 Suresh Yathapu 2 Singh A.k 3 Bhikshmaiah Gangishetty 4

1osmania university college for women,ou Hyderabad India2osmania university college of science,ou Hyderabad India3Defence Metallurgical Research Laboratory Hyderabad India4osmania university college of science,ou Hyderabad India

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5:45 AM - QQ2.09
Computational Predictions and Experimental Verifications on Fabrication and Properties of Sponge-Like Si/SiO2 Nanocomposites

Karl-Heinz Heinig 1 Bartosz Liedke 1 Bernd Schmidt 1 Rene Huebner 1 Umit Keles 2 Ceyhun Bulutay 2 Erik Schumann 1

1Helmholtz-Zentrum Dresden-Rossendorf Dresden Germany2Bilkent University Ankara Turkey

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QQ3: Poster Session I
Session Chairs
Tuesday PM, April 22, 2014
Marriott Marquis, Yerba Buena Level, Salons 8-9

9:00 AM - QQ3.03
High Throughput Density Functional Calculation of Defect Formation Energies in Metals

Bharat K Medasani 1 Maciej Haranczyk 1 Mark Asta 2

1Lawrence Berkeley National Lab Berkeley USA2UC Berkeley Berkeley USA

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9:00 AM - QQ3.05
Water-Mediated Cooperative Migration of Chemisorbed Hydrogen on Graphene

Yufeng Zhao 1 Thomas Gennett 1

1National Renewable Energy Laboatory Golden USA

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9:00 AM - QQ3.06
Atomic-Scale Modeling of the Mechanical and Dielectric Properties of the Ultra-Low-k Nanoporous Silicate Glasses

Chin-Lung Kuo 1

1National Taiwan University Taipei Taiwan

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9:00 AM - QQ3.09
Oscillatory Motion of Bilayer Graphene

Zhijiang Ye 1 Alberto Otero de la Roza 1 Erin Johnson 1 Ashlie Martini 1

1University of California - Merced Merced USA

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9:00 AM - QQ3.10
Mechanical Properties of Carbyne from First Principles

Mingjie Liu 1 Vasilii I Artyukhov 1 Hoonkyung Lee 4 Fangbo Xu 1 Boris I Yakobson 1 2 3

1Rice University Houston USA2Rice University Houston USA3Rice University Houston USA4Konkuk University Seoul Republic of Korea

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9:00 AM - QQ3.11
Wetting Instability in Nanowire Geometries

Timofey Frolov 1 W Craig Carter 2 Mark Asta 1

1University of California Berkeley Berkeley USA2Massachusetts Institute of Technology Cambridge USA

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9:00 AM - QQ3.12
Lattice Thermal Conductivity of Graphene-Boron Nitride Superlattices from Nonequilibrium Molecular Simulations

Taishan Zhu 1 Elif Ertekin 1

1University of Illinois Urbana USA

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9:00 AM - QQ3.13
Catalytic Activity During CO Adsorption and Dissociation on a K-Doped Fe5C2 Surface

Sang Chul Yeo 1 Ji Chan Park 2 Hyuck Mo Lee 1

1KAIST Daejeon Republic of Korea2Korea Institute of Energy Research Daejeon Republic of Korea

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9:00 AM - QQ3.14
Computational Simulated Nanostructure Material Interacting with Lead (Pb) Found on House Potable Water Used by Humans Usually as Drinking Water

Alberto Garcia Quiroz 1 Ernesto Lopez Chavez 1 Luisa Nabile Jeronimo Guerrero 1

1Universidad Autonoma de la Ciudad de Mexico Mexico Mexico

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QQ1: Understanding and Designing Mechanical Properties of Materials
Session Chairs
Aidan Thompson
Ju Li
Tuesday AM, April 22, 2014
Moscone West, Level 2, Room 2010

9:30 AM - *QQ1.01
Elastic Strain Engineering for Unprecedented Materials Properties

Ju Li 1 2

1MIT Cambridge USA2MIT Cambridge USA

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10:00 AM - QQ1.02
Theory Assisted Design of 3D Networked Binary Metal Nanoparticle -Triblock Terpolymer Superstructures

Kahyun Hur 2 1 Zihui Li 2 Ulrich Wiesner 2

1Korea Institute of Science and Technology Seoul Republic of Korea2Cornell University Ithaca USA

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10:15 AM - QQ1.03
Unraveling Micro-Mechanisms of Grain Boundary Migration Using Molecular Dynamics Simulation and Reaction Path Techniques

Shijng Lu 1 Donald Brenner 1

1North Carolina State University Raleigh USA

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10:30 AM - QQ1.04
Interaction of Disclinations with Cracks in 3D Nanocrystalline Metal

Guoqiang Xu 1 Michael Demkowicz 1

1MIT Cambridge USA

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10:45 AM - QQ1.05
Finite Temperature Properties of Strongly Anharmonic and Mechanically Unstable Crystal Phases from First Principles

John C. Thomas 1 Anton Van der Ven 1 2

1University of Michigan Ann Arbor USA2University of California Santa Barbara USA

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11:00 AM - QQ1
BREAK

11:30 AM - *QQ1.06
Deformation and Fracture in Nanotwinned Materials

Huajian Gao 1

1Brown University Providence USA

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12:00 PM - *QQ1.07
Large-Scale Atomistic Materials Simulation Using Quantum-Accurate Interatomic Potentials

Aidan P Thompson 1 Tzu-Ray Shan 1 Ryan R Wixom 1 Peter A Schultz 1 Stephen M Foiles 1 Laura P Swiler 1

1Sandia National Laboratories Albuquerque USA

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12:30 PM - QQ1.08
Structures and Properties of Nodes in FCC (111) Semicoherent Interfaces

Shuai Shao 1 Jian Wang 1 Amit MIsra 2 Richard G. Hoagland 1

1Los Alamos National Lab Los Alamos USA2Los Alamos National Lab Los Alamos USA

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12:45 PM - QQ1.09
Cu Grain Boundary Embrittlement by Liquid Hg: A Cohesive Zone Model

Julien Colombeau 1 Thierry Auger 1

1CNRS Chatenay-Malabry France

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2014-04-23   Show All Abstracts

Symposium Organizers

Jian Wang, Los Alamos National Laboratory
Hanchen Huang, University of Connecticut
Feng Liu, University of Utah
QQ5: TEM Characterization and Atomic-Level Modeling of Deformation Mechanisms
Session Chairs
Qian Yu
Anil Kumar
Wednesday PM, April 23, 2014
Moscone West, Level 2, Room 2010

2:30 AM - QQ5.01
Atomistic Simulation of AFM Indentation of Gold Nanorods and Nanoparticles

Bernhard Reischl 1 Antti Kuronen 1 Kai Nordlund 1 Hannu Husu 2 Virpi Korpelainen 2 Antti Lassila 2

1University of Helsinki Helsinki Finland2Centre for Metrology and Accreditation (MIKES) Espoo Finland

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2:45 AM - QQ5.02
Structural Modifications and the Size Effect in Amorphous Silica Nanowires

Chun Tang 1 Lilian Davila 1

1University of California Merced Merced USA

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3:00 AM - *QQ5.03
Recent Development of Quantitative TEM Deformation Technologies and Their Applications on HCP Structured Single Crystal Metals

Zhiwei Shan 1 Boyu Liu 1

1Xi'an Jiaotong University Xi'an China

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3:30 AM - QQ5.04
First-Principles Study of Twinning-Associated Boundaries in HCP Metals

Anil Kumar 1 Jian Wang 1 Carlos N Tome 1

1Los Alamos National Lab Los Alamos USA

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3:45 AM - QQ5.05
Surface Effects on the Upconversion Dynamics in NaYF4:Yb3+:Er3+ Nanoparticles

Amy Hor 1 2 John Suter 2 Nicholas Pekas 2 Steve Smith 1 P. Stanley May 2 Mary Berry 2

1South Dakota School of Mines and Technology Rapid City USA2University of South Dakota Vermillion USA

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4:00 AM - QQ5
BREAK

4:30 AM - *QQ5.06
The Origin of Oxygen Strengthening Effect in alpha;-Titanium

Qian Yu 1 2 Liang Qi 1 Rachel Traylor 1 David Rugg 3 Daryl Chrzan 1 Mark Asta 1 John Morris 1 Andrew Minor 1 2

1UC Berkeley Berkeley USA2NCEM LBNL Berkeley USA3Rolls Royce Plc Derby United Kingdom

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5:00 AM - *QQ5.07
Deformation-Induced Stacking Fault Tetrahedra and Ductile-to-Brittle Transition in Gold Nanowires

Jiangwei Wang 1 Sankar Narayanan 2 Frederic Sansoz 3 Ting Zhu 2 Scott X. Mao 1

1University of Pittsburgh Pittsburgh USA2Georgia Institute of Technology Atlanta USA3The University of Vermont Burlington USA

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5:30 AM - QQ5.08
Experimental and Theoretical Investigation of Stress-Induced Near-Surface Compositional Redistribution on Si0.8Ge0.2 Substrates for 2D Array Growth of Ge Quantum Dots

Swapnadip Ghosh 1 4 Jose Bonilla 2 Daniel Kaiser 3 Talid R. Sinno 3 Sang M Han 1 2 4

1University of New Mexico Albuquerque USA2University of New Mexico Albuquerque USA3University of Pennsylvania PHILADELPHIA USA4University of New Mexico Albuquerque USA

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QQ6: Poster Session II
Session Chairs
Wednesday PM, April 23, 2014
Marriott Marquis, Yerba Buena Level, Salons 8-9

9:00 AM - QQ6.02
Aggregate Structures of Surfactant Molecules on Solid Surfaces

Hector Dominguez 1 Margarita Rivera 2 Maria Pacheco 1

1Universidad Nacional Autonoma de Mexico Mexico city Mexico2Universidad Nacional Autonoma de Mexico Mexico city Mexico

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9:00 AM - QQ6.03
Fast and Predictive: First-Principles Computational Design of Photovoltaics and Nanomaterials

Bryan M. Wong 1

1Drexel University Philadelphia USA

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9:00 AM - QQ6.04
Tunable Rashba Spin-Orbit Interaction in Two-Dimensional BiSb Sheet

Bo Xu 1 Yidong Xia 1 Jiang Yin 1 Zhiguo Liu 1

1Nanjing University Nanjing China

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9:00 AM - QQ6.05
Fast Solute-Atom Diffusion Channel in Dislocation Core

Akio Ishii 1 Ju Li 2 Shigemobu Ogata 1 3

1Osaka University Toyonaka Japan2Massachusetts Institute of Technology Cambridge USA3Kyoto University Kyoto Japan

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9:00 AM - QQ6.07
Numerical Study on the Mechanical Properties for Triply Periodic Bicontinuous Structures of Metamaterials

Wooju Lee 1 Dongchoul Kim 1

1Sogang University Seoul Republic of Korea

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9:00 AM - QQ6.08
A Basic Model of Initiated Chemical Vapor Deposition Using Kinetic Theory

Hayley Osman 1 2 3 Saibal Mitra 1

1Missouri State University Springfield USA2National Aeronautics and Space Administration Springfield USA3Massachusetts Institute of Tecnhology Cambridge USA

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9:00 AM - QQ6.09
Development of a Multi-Phase Phase-Field Model for Simulating the Vapor Deposition of Thin-Films

James Stewart 1 Douglas Spearot 1 2

1The University of Arkansas Fayetteville USA2The University of Arkansas Fayetteville USA

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9:00 AM - QQ6.10
Mapping Phonon-Correlation around Defects in Graphite

Laura de Sousa Oliveira 1 P. Alex Greaney 1

1Oregon State University Corvallis USA

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9:00 AM - QQ6.11
Hydrogen Spillover Mechanism Mediated by Bronsted Acid Sites on Aluminosilicates

Hyeyoung Shin 1 Juhwan Im 2 Haeyoun Jang 2 Minkee Choi 2 Hyungjun Kim 1

1Korea Advanced Institute of Science and Technology (KAIST) Daejeon Republic of Korea2Korea Advanced Institute of Science and Technology (KAIST) Daejeon Republic of Korea

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9:00 AM - QQ6.12
Atomistic Evaluation of Critical Resolved Shear Stress of Fe-Si Alloys

Shuhei Shinzato 1 Masato Wakeda 2 Hajime Kimizuka 2 Shigenobu Ogata 2 3

1Osaka University Osaka Japan2Osaka University Osaka Japan3Kyoto University Kyoto Japan

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9:00 AM - QQ6.13
Interplay Between Phase Separation and Crystallization During Solvent-Based Fabrication of Thin Organic Films

Olga Wodo 1 Baskar Ganapathysubramanian 1 2

1Iowa State University Ames USA2Iowa State University Princeton USA

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9:00 AM - QQ6.14
Nanowire-Based Hyperbolic Metamaterials for Enhancing Near-Field Thermal Radiation

Jui-Yung Chang 1 Yue Yang 1 Liping Wang 1

1Arizona State University Tempe USA

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QQ4: Nanostructured Energy Materials
Session Chairs
Jianguo Yu
Yonggang Huang
Wednesday AM, April 23, 2014
Moscone West, Level 2, Room 2010

9:30 AM - *QQ4.01
Multiscale Simulations of Nanostructured Energy Materials: Bottom-Up Electron and Atom/Ion Transfer

Jianguo Yu 1

1Idaho National Laboratory Idaho Falls USA

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10:00 AM - QQ4.02
Effect of Ion-Exchange on Structural, Electronic, and Vibrational Properties of the -O-Ti-O-Ti-O- Quantum Wires

Mehmet Koc 1 Daniele Toffoli 2 Hande Ustunel 3 Burcu Akata 1

1Middle East Technical University Ankara Turkey2Middle East Technical University Ankara Turkey3Middle East Technical University Ankara Turkey

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10:15 AM - QQ4.03
A New Mechanism for Energy Transfer Upconversion in NaYF4: Yb3+,Er3+

P. Stanley May 1 Mary T Berry 1

1University of South Dakota Vermillion USA

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10:30 AM - QQ4.04
Enhanced Heat Transfer Through Filler-Polymer Interface by Surface-Coupling Agent: Non-Equilibrium Molecular Dynamics and Wave-Packet Dynamics

Kouichi Tanaka 1 2 Shuji Ogata 2 Takahisa Kouno 2 Ryo Kobayashi 2 Tomoyuki Tamura 2

1DENSO CORPORATION Aichi Japan2Graduate School of Engineering, Nagoya Institute of Technology Aichi Japan

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10:45 AM - QQ4.05
Dynamic Percolation Model for Analysis of Electric Conductivity in CNT-Polymer Composites

Sergei Shenogin 1 2 Steven Patton 1 2 Ajit Roy 1 Andrey Voevodin 1

1Air Force Research Laboratory Dayton USA2University of Dayton Research Institute Dayton USA

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11:00 AM - QQ4
BREAK

11:30 AM - *QQ4.06
Toward Computational Mesoscale Design of Nanoporous, Irradiation-Tolerant Nuclear Materials

Dieter Wolf 1

1ANL Argonne USA

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12:00 PM - *QQ4.07
Mechanics Analyses and Design of Self-Similar Serpentine Interconnects for Stretchable Batteries

Yihui Zhang 1 2 Yonggang Huang 1 2 Sheng Xu 3 4 John A. Rogers 3 4

1Northwestern University Evanston USA2Northwestern University Evanston USA3University of Illinois at Urbana-Champaign Urbana USA4University of Illinois at Urbana-Champaign Urbana USA

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12:30 PM - QQ4.08
A Study on Li-Ion Intercalation and Phase Transition Characteristics in Cathode of Li-Ion Battery

Sooil Kim 1 Dongchoul Kim 1

1Sogang University Seoul Republic of Korea

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12:45 PM - QQ4.09
Computational Insights into Programmable Nanoporous Graphene

Matthew Becton 1 Xianqiao Wang 1

1University of Georgia Athens USA

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2014-04-24   Show All Abstracts

Symposium Organizers

Jian Wang, Los Alamos National Laboratory
Hanchen Huang, University of Connecticut
Feng Liu, University of Utah
QQ8: Modeling Interface-Mediated Plasticity
Session Chairs
Curt Bronkhorst
Timofey Frolov
Thursday PM, April 24, 2014
Moscone West, Level 2, Room 2010

2:30 AM - *QQ8.01
Modeling the Interface Formation within Cu/Nb Layered Composites by Accumulated Roll Bonding

Curt Bronkhorst 1 Jason Mayeur 1 Irene Beyerlein 1 Hashem Mourad 1 John Carpenter 2 Rodney McCabe 2 Siddhartha Pathak 3 Nathan Mara 3

1Los Alamos National Laboratory Los Alamos USA2Los Alamos National Laboratory Los Alamos USA3Los Alamos National Laboratory Los Alamos USA

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3:00 AM - *QQ8.02
Forming Nanoprecipitates at Dislocations: Hydrides in Pd and Silicides in Ni

Dallas R Trinkle 1

1Univ. Illinois, Urbana-Champaign Urbana USA

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3:30 AM - QQ8.03
Triple Junction Mobility Extracted from Thermal Fluctuation

Qingzhe Song 1 Chuang Deng 1

1University of Manitoba Winnipeg Canada

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3:45 AM - QQ8.04
Phase-Field Crystal Model for Diamond-Cubic Ordering

Victor Chan 1 Nirand Pisutha-Arnond 2 Kevin McReynolds 3 Peter Voorhees 3 Katsuyo Thornton 1

1University of Michigan, Ann Arbor Ann Arbor USA2King Mongkut's Institute of Technology Ladkraband Bangkok Thailand3Northwestern University Evanston USA

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4:00 AM - QQ8
BREAK

4:30 AM - *QQ8.05
Structural Phase Transitions in Metallic Grain Boundaries

Timofey Frolov 1 David L Olmsted 1 Sergiy V Divinski 3 Mark Asta 1 Yuri Mishin 2

1University of California Berkeley Berkeley USA2George Mason University Fairfax USA3University of Munster Munster Germany

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5:00 AM - QQ8.06
Modeling the Impact of Delocalization Effects on the Polarization Energy in Organic Semiconductors

Christopher Andrew Sutton 1 Travis Kemper 1 2 Veaceslav Coropceanu 1 John S. Sears 1 Jean-Luc Bredas 1

1Georgia Institute of Technology Atlanta USA2National Renewable Energy Laboratory Golden USA

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5:15 AM - QQ8.07
Mechano- and Thermo-Mutable Anisotropy of Three-Dimensional Multifunctional Boron Nitride Nanostructure

Rouzbeh Shahsavari 1 2 Navid Shahsavari 1

1Rice University Houston USA2Rice University Houston USA

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5:30 AM - QQ8.08
New Discrete Dislocation Algorithms for Modeling Rate Effects in Plastic Deformation

Srinath Chakravarthy 1 Run Zhu 1

1Northeastern University Boston USA

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QQ7: Modeling Complex Materials
Session Chairs
Simon Phillpot
Feng Liu
Thursday AM, April 24, 2014
Moscone West, Level 2, Room 2010

9:30 AM - *QQ7.01
Simulation of Complex Materials Structures with Charge Optimized Many-Body (COMB) Potentials

Simon Phillpot 1 Yangzhong Li 1 Mark Noordhoek 1 Tzu-Ray Shan 2 Tao Liang 1 Susan Sinnott 1 Aleksandr Chernatynskiy 1

1University of Florida Gainesville USA2Sandia National Laboratories Albuquerque USA

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10:00 AM - QQ7.02
A New Formalism for Modified Embedded Atom Potential: An Application for Thermal Transport Modeling of Mg-Si Alloy

Hengji Zhang 1 Bruce E. Gnade 1 Kyeongjae Cho 1

1University of Texas at Dallas Richardson USA

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10:15 AM - QQ7.03
Making Nanomechanics Simulations Physical - Response EAM Potentials

Hanchen Huang 1

1Northeastern University Boston USA

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10:30 AM - QQ7.04
Tight-Binding Quantum Chemical Molecular Dynamics of Oxygen Migration of Rh-Supporting CeO2 Surfaces

Ai Suzuki 1 Ryuji Miura 1 Nozomu Hatakeyama 1 Akira Miyamoto 1

1Tohoku University Sendai Japan

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10:45 AM - QQ7.05
Influence of the Passivation of Silicon Nanocrystals on the Electronic and Optical Properties

Vancho Kocevski 1 Olle Eriksson 1 Jan Rusz 1

1Uppsala University Uppsala Sweden

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11:00 AM - QQ7
BREAK

11:30 AM - *QQ7.06
First Order Morphological Transition of a Ferroelastic Domain in a Thin Film Pinned by Dislocations

Jason Britson 1 Chris Nelson 2 Xiaoqing Pan 2 Long-Qing Chen 1

1Penn State University University Park USA2University of Michigan An Arbor USA

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12:00 PM - *QQ7.07
Organic Topological Insulators in Organometallic Lattices

Zhengfei Wang 1

1University of Utah Salt Lake City USA

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12:30 PM - QQ7.08
Graphene Synthesis on Nickel: An Atomic Scale Study

Hakim Amara 1 Mamadou Diarra 3 Mounib Bahri 1 Christophe Bichara 2 Francois Ducastelle 1

1ONERA-CNRS Chatillon France2CINaM-CNRS Marseille France3University of Luxembourg Luxembourg Luxembourg

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12:45 PM - QQ7.09
First-Principles Study of Coherent Phase Equilibria and Precipitate Shape in Ti-O

David Olmsted 1 Maarten de Jong 1 Paul Erhart 2 Mark Asta 1

1University of California, Berkeley Berkeley USA2Chalmers University of Technology Gothenburg Sweden

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2014-04-25   Show All Abstracts

Symposium Organizers

Jian Wang, Los Alamos National Laboratory
Hanchen Huang, University of Connecticut
Feng Liu, University of Utah
QQ9: Thermal and Electronic Properties of Nanoscale Materials
Session Chairs
Vikas Varshney
Alejandro Lopez-Bezanilla
Friday AM, April 25, 2014
Moscone West, Level 2, Room 2010

9:30 AM - QQ9.01
Tuning from Half-Metallic to Semiconducting Behavior in Monolayered SiC and AlN Nanoribbons

Alejandro Lopez-Bezanilla 1

1Argonne National Laboratory Lemont USA

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9:45 AM - QQ9.02
Light Absorption in Amorphous Carbon: Understanding the Natural Carbonaceous Materials

Yun Liu 1 Nicola Ferralis 1 Jeffrey C. Grossman 1

1Massachusetts Institute of Technology Cambridge USA

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10:00 AM - QQ9.03
Strong Structure Band Gap Relation in Semiconductors: Implications for Computational Band Gap Prediction

David Foster 1 Guenter Schneider 1

1Oregon State University Corvallis USA

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10:15 AM - QQ9.04
Conformational Impact of Heteroatoms in Organic Semiconductors

Jessica E Coughlin 1 2 Ronald C Bakus 1 Thomas S van der Poll 1 2 Gregory C Welch 1 Andry Zhugayevych 2 Guillermo C Bazan 1 Sergei Tretiak 2

1University of California, Santa Barbara Santa Barbara USA2Los Alamos National Laboratory Los Alamos USA

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10:30 AM - QQ9.05
Size Effects in Quasi-Static Energy Transport for Microscopic Quantum Systems

George Y Panasyuk 1 Timothy J Haugan 2 Kirk L Yerkes 2

1UES Inc. Dayton USA2Air Force Research Laboratory Wright-Patterson AFB USA

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10:45 AM - QQ9.06
Thermal Anisotropy in Nano-Crystalline MoS2 Thin Films

Vikas Varshney 1 2 Chris Muratore 1 3 Jamie J Gengler 1 4 Jianjun Hu 1 5 John E Bultman 1 5 Ajit K Roy 1 Barry L Farmer 1 Andrey A Voevodin 1

1Wright Patterson Air Force Base Dayton USA2Universal Technology Corporation Dayton USA3University of Dayton Dayton USA4Spectral Energies LLC Dayton USA5University of Dayton Research Institute Dayton USA

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11:00 AM - QQ9
BREAK

11:30 AM - QQ9.07
Performance of a Self-Optimizing Kohn-Sham Hybrid Functional

Isaac Tamblyn 1 Sivan Refaely-Abramson 2 Jeffrey B. Neaton 3 Leeor Kronik 2

1University of Ontario Institute of Technology Oshawa Canada2Weizmann Institute of Science Rehovot Israel3Lawrence Berkeley National Laboratory Berkeley USA

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11:45 AM - QQ9.08
Controlling the Photo-Stationary State of Azobenzene for High Efficiency Solar Thermal Fuels: A Computational Study

Jee Soo Yoo 1 David A. Strubbe 1 Alexie M. Kolpak 2 Jeffrey C. Grossman 1

1Massachusetts Institute of Technology Cambridge USA2Massachusetts Institute of Technology Cambridge USA

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12:00 PM - QQ9.09
Defect-Induced Effect in Two-Dimensional h-BN Monolayer

Xiaojun Wu 1

1University of Science and Technology of China Hefei China

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12:15 PM - QQ9.10
Directed Phonon Engineering in Nanostructured Mn-Ge Superlattices: Towards a Description of Heat Transport in Device-Like Structures

Claudia Mangold 1 Jamp;#246;rg Behler 2 Davide Donadio 1

1Max Planck Institute for Polymer Research Mainz Germany2Ruhr-Universitamp;#228;t Bochum Bochum Germany

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12:30 PM - QQ9.11
Thermal Conductivity Reduction Due to Isotope Substitution in Single-Walled Carbon Nanotubes and Graphene Nanoribbons

Upamanyu Ray 1 Ganesh Balasubramanian 1

1Iowa State University of Science and Technology Ames USA

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12:45 PM - QQ9.12
Interlaced Crystals: Perfect Bravais Lattices with Interlaced Chemical Order

Xiao Shen 1 Emil A. Hernandez-Pagan 2 3 Wu Zhou 4 1 Yevgeniy S. Puzyrev 1 Juan-Carlos Idrobo 4 Janet E. Macdonald 2 3 Stephen J. Pennycook 4 1 Sokrates T. Pantelides 1 4 5

1Vanderbilt University Nashville USA2Vanderbilt University Nashville USA3Vanderbilt University Nashville USA4Oak Ridge National Laboratory Oak Ridge USA5Vanderbilt University Nashville USA

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