2016 MRS Spring Meeting and Exhibit | Phoenix, Arizona

Symposium MD1 : Materials, Interfaces and Devices by Design

2016-03-29   Show All Abstracts

Symposium Organizers

John Perkins, National Renewable Energy Laboratory
Carla Gomes, Cornell University
Geoffroy Hautier, Université Catholique de Louvain
Vladan Stevanovic, Colorado School of Mines
MD1.1: Materials by Design—Theory, Experiment and Data
Session Chairs
Carla Gomes
John Perkins
Tuesday PM, March 29, 2016
PCC West, 100 Level, Room 101 A

2:30 PM - *MD1.1.01
Causal Models in Big-Data Analytics for Novel Materials Discovery

Luca Ghiringhelli 1,Matthias Scheffler 1

1 Fritz Haber Institute of the Max Planck Society Berlin Germany,

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3:00 PM - *MD1.1.02
Data Driven Approaches to Combinatorial Materials Science

Ichiro Takeuchi 1

1 Univ of Maryland College Park United States,

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3:30 PM - *MD1.1.03
Manifold Learning for Materials Discovery: The Next Phase for Exploring the Materials Genome

Krishna Rajan 1

1 Department of Materials Design and Innovation University at Buffalo- The State University of New York Buffalo United States,

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4:00 PM - MD1.1
BREAK

MD1.2: Machine Learning with Experimental Data and Synthesis Control
Session Chairs
Geoffroy Hautier
Vladan Stevanovic
Tuesday PM, March 29, 2016
PCC West, 100 Level, Room 101 A

4:30 PM - *MD1.2.01
Leveraging Expert Knowledge, Human Insights and Reasoning for Rapid Materials Discovery

Ronan Le Bras 1

1 Cornell University Ithaca United States,

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5:00 PM - MD1.2.02
Mixing Machine Learning with Experiment: Learning Assembly Mechanisms from Particle Tracking Data

Andrew Long 1,Jie Zhang 1,Steve Granick 2,Andrew Ferguson 1

1 Materials Science and Engineering University of Illinois at Urbana-Champaign Urbana United States,2 Center for Soft and Living Matter Ulsan National Institute of Science and Technology Ulsan Korea (the Republic of)

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5:15 PM - MD1.2.03
Influence of Initial Amorphous Structure on the in situ Crystallization of Metastable Thin Films

Laura Schelhas 1,Kevin Stone 1,Lauren Garten 2,Badri Shyam 1,Casandra Cox 3,Zamyla Chan 3,Hong Ding 4,Apurva Mehta 1,Kristin Persson 4,Daniel Nocera 3,David Ginley 2,Michael Toney 1

1 SLAC - SSRL Menlo Park United States,2 National Renewable Energy Laboratory Golden United States3 Harvard University Cambridge United States4 Lawrence Berkeley National Laboratory Berkeley United States

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5:30 PM - MD1.2.04
Seed Layer Mediated Crystallization of Amorphous TiAl Thin Films to Obtain Tailored Microstructures

Rohit Sarkar 1,Jagannathan Rajagopalan 1

1 Arizona State Univ Tempe United States,

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5:45 PM - MD1.2.05
Microsecond-Resolved in situ Insights by SAXS and WAXS into the Very Early Stages of CdS Quantum Dot Formation

Andreas Magerl 1,Andreas Schiener 1

1 Univ of Erlangen-Nürnberg Erlangen Germany,

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MD1.3: Poster Session I: Materials, Interfaces and Devices by Design I
Session Chairs
Geoffroy Hautier
John Perkins
Wednesday AM, March 30, 2016
Sheraton, Third Level, Phoenix Ballroom

9:00 PM - MD1.3.01
A Self-Healing, Stretchable Dielectric for Thin-Film Field-Effect Transistors

Yingli Rao 1,Alex Chortos 1,Yu-Cheng Chiu 1,Raphael Pfattner 1,Zhenan Bao 1

1 Department of Chemical Engineering Stanford University Stanford United States,

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9:00 PM - MD1.3.02
Three-Dimensional ZnO Porous Films for Self-Cleaning Ultraviolet Photodetectors

Yuanzhi Cao 1,Qiuping Luo 1,Longyan Yuan 1

1 HUST Wuhan China,

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9:00 PM - MD1.3.03
Design of Sandwich-Structured ZnO/ZnS/Au Photoanode for Enhanced Efficiency of Photoelectrochemical Water Splitting

Yichong Liu 1,Yousong Gu 1,Xiaoqin Yan 1,Zhuo Kang 1,Shengnan Lu 1,Yihui Sun 1,Yue Zhang 1

1 University of Science and Technology Beijing China,

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9:00 PM - MD1.3.04
Learning the “Write Mechanism” For Digital Colloids

Andrew Long 1,Carolyn Phillips 2,Eric Jankowski 3,Andrew Ferguson 1

1 Materials Science and Engineering University of Illinois at Urbana-Champaign Urbana United States,2 Argonne National Laboratory Argonne United States3 Materials Science and Engineering Boise State University Boise United States

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9:00 PM - MD1.3.05
Microwave Assisted Low Temperature Annealing of AgTi Alloy

Melby Ann Thelakkaden 1,Zhao Zhao 1,Sayantan Das 1,Terry Alford 1

1 Arizona State Univ Tempe United States,

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9:00 PM - MD1.3.07
Improving Scintillator Performance of Multicomponent Garnet by Band-Gap and Band-Edge Engineering

Satyesh Yadav 1,Blas Uberuaga 1,Martin Nikl 2,Chao Jiang 3,Christopher Stanek 1

1 Los Alamos National Laboratory Los Alamos United States,2 Institute of Physics, Academy of Sciences of the Czech Republic Prague Czech Republic3 Thermo-Calc Software Inc. Pittsburgh United States

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9:00 PM - MD1.3.08
Influence VSR on Deformation of Thin-Walled Component in 7075 Al

Liao Kai 1

1 School of Mechanical and Electrical Engineering Central South University of Forestry and Technology ChangSha China,

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9:00 PM - MD1.3.09
Tuning the Mechanical Properties of Fused Carbon Nanotube Yarns by Controlling Their Structure before Fusion

Sanwei Liu 1,Ji Hao 1,Mark Schauer 2,Moneesh Upmanyu 1,David Kaeli 1,Yung Joon Jung 1,Carol Livermore 1

1 Northeastern University Boston United States,2 Nanocomp Technologies, Inc. Merrimack United States

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9:00 PM - MD1.3.10
Tetrathiafulvalene-Based Polymers for the Modification of MoS2 Nanomaterials

Ryan Selhorst 1,Egle Puodziukynaite 1,Jeffery Dewey 1,Peijian Wang 1,Ashwin Ramasubramaniam 1,Michael Barnes 1,Todd Emrick 1

1 University of Massachusetts Amherst Amherst United States,

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9:00 PM - MD1.3.11
Adhesion Mechanism of the Diglycidyl Ether of Bisphenol A (DGEBA) Adhesive on the Fe(100) Surface: Density Functional Theory Approach

Ji Hye Lee 1,Seung Geol Lee 1

1 Pusan National University Busan Korea (the Republic of),

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9:00 PM - MD1.3.12
Complex Cubic 3D Framework in K4[Ag18Te11]

Bambar Davaasuren 1,Enkhtsetseg Dashjav 2,Alexander Rothenberger 1

1 Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal 23955-6900 Saudi Arabia,2 Materials Synthesis and Processing Division Forschungszentrum Jülich 52425 Jülich Germany

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9:00 PM - MD1.3.13
Nanodiamond Growth and Adhesion on Temperature Varied Tungsten Borides Formed by Plasma Enhanced Chemical Vapor Deposition

Jamin Johnston 1

1 UAB Birmingham United States,

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9:00 PM - MD1.3.14
Artifical Modulation of Schottky Barrier and Surface Charge Effect in the High Energy-Efficient ZnO Based Ultraviolet Photodetectors

Hy Chen 1

1 Fudan University ShangHai China,

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2016-03-30   Show All Abstracts

Symposium Organizers

John Perkins, National Renewable Energy Laboratory
Carla Gomes, Cornell University
Geoffroy Hautier, Université Catholique de Louvain
Vladan Stevanovic, Colorado School of Mines
MD1.4: Foundational Theory for Materials by Design
Session Chairs
Anatole von Lilienfeld
Wednesday AM, March 30, 2016
PCC West, 100 Level, Room 101 A

9:30 AM - *MD1.4.01
Computational Exploration of the Space of 2-Dimensional Materials

Nicolas Mounet 1,Marco Gibertini 1,Philippe Schwaller 1,Giovanni Pizzi 1,Nicola Marzari 1

1 EPFL Lausanne Switzerland,

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10:00 AM - *MD1.4.02
Entropy Descriptors and Entropy Stabilized Oxides

Stefano Curtarolo 1,Eric Perim 1

1 Materials Science Duke University Durham United States,

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10:30 AM - MD1.4.03
First Principles Investigation of Dislocations in BCC Lithium-Magnesium Alloys

Ian Winter 1,Tomohito Tsuru 3,Mark Asta 2,Daryl Chrzan 2

1 Materials Science and Engineering University of California, Berkeley Berkeley United States,3 Nuclear Science and Engineering Center Japan Energy Agency Ibaraki Japan1 Materials Science and Engineering University of California, Berkeley Berkeley United States,2 Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley United States

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10:45 AM - MD1.4.04
Accelerated Calculations through the Use of Efficient k-Point Grids

Pandu Wisesa 1,Tim Mueller 1

1 Department of Materials Science and Engineering Johns Hopkins University Baltimore United States,

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11:00 AM - MD1.4
BREAK

MD1.5: Applied Materials by Design
Session Chairs
Giulia Galli
Wednesday PM, March 30, 2016
PCC West, 100 Level, Room 101 A

11:30 AM - *MD1.5.01
Applied Process Technology Development with Data Analytics, Modeling, and Rapid Experimentation

Billy Bardin 1

1 The Dow Chemical Company Freeoort United States,

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12:00 PM - MD1.5.02
Application of NanoMine Data Source to Analysis of Interphase Mechanism in Polymer Nanocomposites

He Zhao 1,Xiaolin Li 1,Wei Chen 1,Linda Schadler 2,L Brinson 1

1 Mechanical Engineering Northwestern University Evanston United States,2 Material Science and Engineering Rensselaer Polytechnic Institute Troy United States

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12:15 PM - MD1.5.03
Rational Materials Design of New Classes of Dyes for Dye-Sensitized Solar Cells: A Molecular Engineering Approach

Jacqueline Cole 3

1 Univ of Cambridge Cambridge United Kingdom,2 Argonne National Laboratory Lemont United States,3 ISIS Facility Rutherford Appleton Laboratory Didcot United Kingdom,

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12:30 PM - MD1.5.04
Proton Transport in Solid Electrolytes – Insights from High Throughput Computations and Data Analysis

Janakiraman Balachandran 1,Lianshan Lin 1,Jilai Ding 1,Yongqiang Cheng 1,Raymond Unocic 1,Gabriel Veith 1,Weiju Ren 1,Craig Bridges 1,Panchapakesan Ganesh 1

1 Oak Ridge National Laboratory Oak Ridge United States,

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12:45 PM - MD1.5.05
Vertical Microtube Light Emitting Diode Arrays with Metal Core

Youngbin Tchoe 1,Chul-Ho Lee 2,Jumbeom Park 1,Hyeonjun Baek 1,Janghyun Jo 1,Miyoung Kim 1,Gyu-Chul Yi 1

1 Seoul National University Seoul Korea (the Republic of),2 Department of Nano-Bio-Information-Technology KU-KIST Graduate School of Converging Science and Technology, Korea Univeristy Seoul Korea (the Republic of)

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MD1.6: Data and Machine Learning for the Materials Genome Initiative
Session Chairs
Krishna Rajan
Wednesday PM, March 30, 2016
PCC West, 100 Level, Room 101 A

http://www.prolibraries.com/mrs/?select=session&sessionID=6255

2:30 PM - *MD1.6.01
Materials Science Data Management Initiatives at NIST

Robert Hanisch 1

1 Office of Data and Informatics Materials Measurement Laboratory Laboratory National Institute of Standards and Technology Gaithersburg United States,

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3:00 PM - *MD1.6.02
The Materials Project: Using Informatics to Enable Materials by Design

Daniel Gunter 1

1 Lawrence Berkeley National Laboratory Berkeley United States,

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3:30 PM - *MD1.6.03
Quantum Properties from Machine Learning in Chemical Space

Anatole von Lilienfeld 1

1 Department of Chemistry Free University of Brussels Brussels Belgium,

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4:00 PM - MD1.6
BREAK

MD1.7: Interfaces—A Challenge in Materials by Design
Session Chairs
Ichiro Takeuchi
Wednesday PM, March 30, 2016
PCC West, 100 Level, Room 101 A

4:30 PM - *MD1.7.01
Structure and Electronic Properties of Heterogeneous Interfaces from First Principles

Giulia Galli 1

1 Institute for Molecular Engineering University of Chicago Chicago United States,

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5:00 PM - *MD1.7.02
High Throughput Materials Integration: Identifying Optimal Interfaces for Solar Fuels Applications

John Gregoire 1,Joel Haber 1,Dan Guevarra 1,Aniketa Shinde 1,Lan Zhou 1,Santosh Suram 1,Francesca Maria Toma 2,Ian Sharp 2,Guo Li 2,Jeffrey Neaton 2

1 California Inst of Technology Pasadena United States,2 Lawrence Berkeley National Laboratory Berkeley United States

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5:30 PM - MD1.7.03
Interface Structure Prediction using the Ab Initio Random Structure Searching Method

Georg Schusteritsch 1,Chris Pickard 1

1 University of Cambridge Cambridge United Kingdom,

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5:45 PM - MD1.7.04
Water Intercalation for Seamless, Electrically Insulating and Thermally Transparent Interfaces in Nanoelectronics

Zhiping Xu 1

1 Tsinghua University Beijing China,

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MD1.8: Poster Session II: Materials, Interfaces and Devices by Design II
Session Chairs
Carla Gomes
John Perkins
Thursday AM, March 31, 2016
Sheraton, Third Level, Phoenix Ballroom

9:00 PM - MD1.8.01
Investigation of AlGaN/GaN HEMTs with Different Cap Layers in Dynamic On-Resistance Characteristics

Yue-ming Hsin 2,Yan-Cheng Jiang 1,Chih-Hao Li 1

1 National Central University Jhongli Taiwan,2 University of California, Los Angeles Los Angeles United States,1 National Central University Jhongli Taiwan

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9:00 PM - MD1.8.02
Highly Porous Activated Carbon, Synthesis, Characterization and Their Application to Methane Storage

Babak Ashourirad 1,Pezhman Arab 1,Hani El-Kaderi 1

1 Virginia Commonwealth University Richmond United States,

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9:00 PM - MD1.8.03
Sol-Gel Synthesis and Characterization of Annealed Pyrolitic Graphite/Sodium Borosilicate Glass Composites

Katherine Copenhaver 1,Jason Nadler 2,Michael Beckert 2

1 Materials Science and Engineering Georgia Institute of Technology Atlanta United States,2 Georgia Tech Research Institute Atlanta United States

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9:00 PM - MD1.8.04
Dual-Beam Pulsed Laser Deposition of Periodically-Assembled BixSb2-xTe3/Ga2Te3 and BixSb2-xTe3/Carbon Nanocomposite Films

Tsung-Han Chen 1,Yi-Syuan Chen 1,Bo-Yao Yu 1,Jen-Pu Liu 1,Ping-Yu Lin 1,Wei-Yen Chou 1,Chun-Hua Chen 1

1 Department of Materials Science and Engineering National Chiao Tung University Hsinchu City Taiwan,

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9:00 PM - MD1.8.05
Quantitative STEM-EDX of Surface Segregation and Miscibility in a (PbxSn1-xSe)1+δTiSe2 Nanolaminate System

Jeffrey Ditto 1,Devin Merrill 1,Gavin Mitchson 1,Douglas Medlin 3,Nigel Browning 2,David Johnson 1

1 University of Oregon Eugene United States,3 Sandia National Laboratories Livermore United States2 Pacific Northwest National Laboratories Richland United States

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9:00 PM - MD1.8.06
The Effect of Adhesion Strength between Steel and Polymer on the Mechanical and Acoustic Properties of Their Composites

Sungjin Han 1,Minchang Sung 1,Jinhyeok Jang 1,Woong-Ryeol Yu 1

1 Seoul National Univ Seoul Korea (the Republic of),

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9:00 PM - MD1.8.08
Design of Functional Chalcogenide Materials for Electronics, Photonics, and Data Storage

Janne Kalikka 1,Xilin Zhou 1,Yuhan Quek 1,Giacommo Nannicini 1,Robert Simpson 1

1 SUTD Singapore Singapore,

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9:00 PM - MD1.8.09
Spin Filtering in Double Quantum Dots Aharonov-Bohm Ring under General Rashba Spin Orbit Interaction

Kenji Kondo 1

1 Laboratory of Nanostructure Physics Research Institute for Electronic Science, Hokkaido University Sapporo Japan,

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9:00 PM - MD1.8.10
Study on the Composite Strengthening Performance of TiCN Coated Nitrogen Alloyed Hot Forging Die Steel

Ying Chen 1,Jia-Min Wu 1,Shengfu Yu 1

1 Huazhong University of Science and Technology Wuhan China,

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9:00 PM - MD1.8.11
Biodegradable Triboelectric Nanogenerator for Implantable Medical Devices

Qiang Zheng 1,Zhou Li 1,Xinxin Wang 1

1 Beijing Institute of Nanoenergy and Nanosystem, Chinese Academy of Science Beijing China,

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9:00 PM - MD1.8.12
Large Area Film Type Acoustic Metamaterials Utilized by Micro-Structured Resonators

Moonkyu Kwak 2,Sungho Lee 1,Keesung Kim 3,Hosup Jung 3,Hoon E. Jeong 4

1 Kyungpook National University DAEGU Korea (the Republic of),2 NCoretechnology, Co. Ltd. Daegu Korea (the Republic of),1 Kyungpook National University DAEGU Korea (the Republic of)3 Seoul National University Seoul Korea (the Republic of)4 Mechanical amp; Nuclear Engineering Ulsan National Institute of Science and Technology Ulsan Korea (the Republic of)

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9:00 PM - MD1.8.13
Pt Nanostructures Loaded SnO2 Thin Film Based NH3 Gas Sensor

Md Shahabuddin 1,Ahmad Umar 2,Siddhartha Singh 3,Monika Mishra 3,Prakash Chandra Sati 3,Monika Tomar 4,Vinay Gupta 3

1 Department of Physics Allama Iqbal College, Magadh University Bodh Gaya-824234 India,2 Department of Chemistry Faculty of Science and Arts, Najran University Najran-11001 Saudi Arabia3 Department of Physics and Astrophysics University of Delhi Delhi-110007 India4 Department of Physics Miranda house, University of Delhi Delhi-110007 India

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9:00 PM - MD1.8.14
Thermally-Induced Layer Compression in the Topochemically-Prepared FeLa2Ti3O10 and Reductive Intercalation Products

Lea Gustin 2,Yoshiteru Hosaka 3,Tomoko Aharen 4,Cedric Tassel 4,Mark Granier 2,Yuichi Shimakawa 3,Hiroshi Kageyama 4,John Wiley 2

1 Chemistry Department University of New Orleans New Orleans United States,2 Advanced Materials Research Institute University of New Orleans New Orleans United States,3 Institute for Chemical Research Kyoto University Kyoto Japan4 Graduate School of Engineering Kyoto University Kyoto Japan

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9:00 PM - MD1.8.15
Effect of Increased Strain Rate on the Deformation Mechanism of AZ31 Magnesium Alloy under a Triaxial Stress State

Chaitanya Kale 1,Scott Turnage 1,Mansa Rajagopalan 1,Kiran Solanki 1,Suveen Mathaudhu 2

1 Arizona State University Tempe United States,2 Mechanical University of California Riverside Riverside United States

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9:00 PM - MD1.8.16
Frozen Polarization in Ferroelectric Polymers for High Performance in Organic Transistors

Ashar Abu Zubaida 1,K Narayan 1

1 Jawaharlal Nehru Center for Advanced Scientific Research BANGALORE India,

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9:00 PM - MD1.8.17
Oxidation and Reduction Reactions in a Confined Space at the silica/Ru(0001) Interfaces

Jianqiang Zhong 1,Anibal Boscoboinik 1

1 Brookhaven National Laboratory Upton United States,

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9:00 PM - MD1.8.18
Output Enhancement of Triboelectric Energy Harvester by Micro-Porous Triboelectric Layer

Daewon Kim 1

1 Korea Advanced Institute of Science and Technology Daejeon Korea (the Republic of),

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2016-03-31   Show All Abstracts

Symposium Organizers

John Perkins, National Renewable Energy Laboratory
Carla Gomes, Cornell University
Geoffroy Hautier, Université Catholique de Louvain
Vladan Stevanovic, Colorado School of Mines
MD1.9: Methods and Applications of Computational Materials by Design
Session Chairs
John Perkins
Thursday AM, March 31, 2016
PCC West, 100 Level, Room 101 A

9:30 AM - *MD1.9.01
Computational Design of 2D Materials and van der Waals Heterostructures

Kristian Thygesen 1,Simone Latini 1

1 Center for Atomic-scale Materials Design (CAMD), Department of Physics Technical University of Denmark Kgs. Lyngby Denmark,

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10:00 AM - MD1.9.02
Effects of Magnetic Order on Transport Property Predictions for Materials Design

Prashun Gorai 2,Eric Toberer 2,Vladan Stevanovic 2

1 Colorado School of Mines Golden United States,2 National Renewable Energy Laboratory Golden United States,

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