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Symposium DS03—Phonon Properties of Complex Materials—Challenges in Data Generation, Data Availability and Machine Learning Approaches

2022-05-11   Show All Abstracts

Times shown in HST (GMT-10:00)

Symposium Organizers

Sanghamitra Neogi, University of Colorado Boulder
Ming Hu, University of South Carolina
Subramanian Sankaranarayanan, Argonne National Laboratory
Junichiro Shiomi, The University of Tokyo
DS03.01: Phonon Property Prediction and Characterization I
Session Chairs
Pierre Darancet
Wednesday PM, May 11, 2022
Hawai'i Convention Center, Level 3, 313B

1:30 PM - *DS03.01.01
High-Throughput Study of Lattice Thermal Conductivity Including Higher-Order Anharmonicity

Christopher Wolverton1,Yi Xia1,Vinay Hegde1,Koushik Pal1,Xia Hua1,Dale Gaines1,Shane Patel1,Jiangang He1,Murat Aykol2,Vidvuds Ozolins3

Northwestern University1,Toyota Research Institute2,Yale University3

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2:00 PM - DS03.01.02
Anharmonic Lattice Dynamics in Metastable Ternary Nitrides

Franziska Hegner1,Adi Cohen2,Stefan Rudel3,Chang-Ming Jiang4,Wolfgang Schnick3,Omer Yaffe2,Ian Sharp1,David Egger1

Technical University of Munich1,Weizmann Institute of Science2,Ludwig-Maximilians-Universität München3,National Taiwan University4

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2:15 PM - *DS03.01.03
Anharmonic Phonons, Superionic Diffusion and Ultralow Thermal Conductivity in Complex Argyrodite Cu7PSe6

Olivier Delaire1,Mayanak Gupta1,2,Jingxuan Ding1,Douglas Abernathy3,Georg Ehlers3,Naresh Osti3,Wolfgang Zeier4

Duke University1,Babbha Atomic Research Center2,Oak Ridge National Laboratory3,Univ. Muenster4

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2:45 PM - DS03.01.04
Precisely and Efficiently Computing Phonons via Irreducible Derivatives: Characterizing Soft Modes

Sasaank Bandi1,Chris Marianetti1

Columbia University1

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3:00 PM - DS03.01
BREAK


3:30 PM - *DS03.01.05
Phonon Scattering in Compositionally Disordered Alloys

Apurva Mehta2,Ramya Gurunathan1,Suchismita Sarker2,Logan Ward3,James Saal4,G Snyder1

Northwestern University1,SLAC National Accelerator Laboratory2,Argonne National Laboratory3,Citrine Informatics4

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4:00 PM - DS03.01.07
Structural Effect on Phonon Attenuation in Metallic Liquids and Glasses

Jaeyun Moon1,Takeshi Egami2

Oak Ridge National Laboratory1,The University of Tennessee, Knoxville2

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4:15 PM - DS03.02.06
Poster Spotlight: Super-Suppression of Long Phonon Mean-Free-Paths in Nano-Engineered Si Due to Anticorrelated Heat Current Effects

Laura de Sousa Oliveira2,Seyed Aria Hosseini1,Alathea Davies2,Ian Dickey1,Alex Greaney1

University of California, Riverside1,University of Wyoming2

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4:20 PM - DS03.02.01
Poster Spotlight: Nonequilibrium Phonon Transport Induced by Finite Sizes—Effect of Phonon-Phonon Coupling

Tianli Feng1,Jiaxuan Xu2,Yue Hu2,Xiulin Ruan3,Xinyu Wang4,Hua Bao2

University of Utah1,Shanghai Jiao Tong University2,Purdue University3,Shandong University4

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4:25 PM - DS03.02.03
Poster Spotlight: Accelerating Green's Function Molecular Dynamics Using Spatial Decomposition

Vitor Coluci1,Sócrates Dantas2,Vinod Tewary3

University of Campinas, UNICAMP1,Universidade Federal de Juiz de Fora2,National Institute of Standards and Technology3

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DS03.02: Poster Session: Phonon Properties Prediction and Characterization
Session Chairs
Ming Hu
Sanghamitra Neogi
Subramanian Sankaranarayanan
Junichiro Shiomi
Wednesday PM, May 11, 2022
Hawai'i Convention Center, Level 1, Kamehameha Exhibit Hall 2 & 3

5:00 PM - DS03.02.01
Poster Spotlight: Nonequilibrium Phonon Transport Induced by Finite Sizes—Effect of Phonon-Phonon Coupling

Tianli Feng1,Jiaxuan Xu2,Yue Hu2,Xiulin Ruan3,Xinyu Wang4,Hua Bao2

University of Utah1,Shanghai Jiao Tong University2,Purdue University3,Shandong University4

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5:00 PM - DS03.02.02
Predicting Thermal Conductivity from Green's Function Molecular Dynamics Simulations

Vitor Coluci1,Sócrates Dantas2,Vinod Tewary3

University of Campinas, UNICAMP1,Universidade Federal de Juiz de Fora2,National Institute of Standards and Technology3

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5:00 PM - DS03.02.03
Poster Spotlight: Accelerating Green's Function Molecular Dynamics Using Spatial Decomposition

Vitor Coluci1,Sócrates Dantas2,Vinod Tewary3

University of Campinas, UNICAMP1,Universidade Federal de Juiz de Fora2,National Institute of Standards and Technology3

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5:00 PM - DS03.02.04
Anomalous Dimensionality Dependence of the Phonon Heat Conduction in Poly (para-phenylene) Chains Using Molecular Dynamics Simulations

Cong Yang1,Jun Liu1,Xiaobo Li2

North Carolina State University1,Huazhong University of Science & Technology2

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5:00 PM - DS03.02.05
Phonon-Focusing and Rattler-Mode Interference in Thermal Conductivity Transitions of the Breathing Metal-Organic Framework MIL-53

Masoumeh Mahmoudi Gahrouei1,Luping Han2,Alathea Davies1,Quincy Reynolds1,Agnieszka Truszkowska2,Alex Greaney2,Laura de Sousa Oliveira1

University of Wyoming1,University of California, Riverside2

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5:00 PM - DS03.02.06
Poster Spotlight: Super-Suppression of Long Phonon Mean-Free-Paths in Nano-Engineered Si Due to Anticorrelated Heat Current Effects

Laura de Sousa Oliveira2,Seyed Aria Hosseini1,Alathea Davies2,Ian Dickey1,Alex Greaney1

University of California, Riverside1,University of Wyoming2

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5:00 PM - DS03.02.07
Pressure and Temperature Dependent Thermal Conductivity Tensor of High Explosive Crystals

Romain Perriot1

Los Alamos National Laboratory1

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5:00 PM - DS03.02.09
Blocking the Heat Radiation Properties of the High Entropy A2B2O7 Fluorite Oxide Containing Zn2+

Myeungwoo Ryu1,Dowon Song1,Hyungjun Lee1,Hojin Jeong1,Taeseup Song1

Hanyang University1

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2022-05-12   Show All Abstracts

Times shown in HST (GMT-10:00)

Symposium Organizers

Sanghamitra Neogi, University of Colorado Boulder
Ming Hu, University of South Carolina
Subramanian Sankaranarayanan, Argonne National Laboratory
Junichiro Shiomi, The University of Tokyo
DS03.03: Phonon Informatics Approaches I
Session Chairs
Andrea Cepellotti
Thursday AM, May 12, 2022
Hawai'i Convention Center, Level 3, 313B

8:30 AM - *DS03.03.01
Using Machine-Learning Models to Accelerate Interatomic-Force-Constant Calculations

Jesús Carrete Montaña1

Institute of Materials Chemistry, TU Wien1

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9:00 AM - DS03.03.02
Anharmonic Lattice Dynamics and Thermal Transport in Type-I Inorganic Clathrates

Ankit Jain1,Shravan Godse1,Yagyank Srivastava1

Indian Institute of Technology Bombay1

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9:15 AM - *DS03.03.03
Data-driven Explorations of Materials Phase Stability for Improved Rational Design

Kristin Persson1

University of California, Berkeley1

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9:45 AM - DS03.03.04
The Inelastic Light Scattering of Crystals at Finite Temperatures and the Correct Tensor to Describe It

Nimrod Benshalom1,Omer Yaffe1,Olle Hellman2,1

Weizman Institute of Science1,Linköping University2

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10:00 AM - DS03.03
BREAK


10:30 AM - *DS03.03.05
Comparison of Simulation Approaches for Thermal Transport Properties

Maria Chan1

Argonne National Laboratory1

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11:00 AM - DS03.03.07
Describing Phonon Properties of Nanostructures: Perspective from Atomistic Modeling and Data Driven Techniques

Sanghamitra Neogi1

University of Colorado Boulder1

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DS03.04: Phonon Property Prediction and Characterization II
Session Chairs
Olivier Delaire
Thursday PM, May 12, 2022
Hawai'i Convention Center, Level 3, 313B

1:30 PM - *DS03.04.01
Wavelet Analysis Unfolds Thermal Phonon Coherence

Sebastian Volz1

The University of Tokyo1

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2:00 PM - DS03.04.02
Thermoelectric Transport Properties from the Boltzmann Equation and Beyond

Andrea Cepellotti1,Jennifer Coulter1,Anders Johansson1,Natalya Fedorova1,2,Boris Kozinsky1

Harvard University1,Luxembourg Institute of Science and Technology2

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2:15 PM - DS03.04.03
Thermal Conduction in Bulk Titanium Oxides with Natural Superlattice Structure Containing Coherent Interface for Phonons with Tunable Interspacing

Shunta Harada1,2,Naoki Kosaka1,Shunya Sugimoto1,Takashi Yagi3,4,Miho Tagawa1,Toru Ujihara1,3

Nagoya University1,Japan Science and Technology Agency2,National Institute of Advanced Industrial Science and Technology3,Jaoan Science and Technology Agency4

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2:30 PM - DS03.04.04
Novel Thermal Behaviors from Nanostructured Heat Sources—Experiments and Theory on Directional Channeling

Joshua Knobloch1,Brendan McBennett1,Hossein Honarvar1,Albert Beardo Ricol2,Jorge Hernández-Charpak1,Travis Frazer1,Begoña Abad Mayor1,Lluc Sendra Molins2,Javier Bafaluy2,Weilun Chao3,Mahmoud Hussein4,Juan Camacho2,F. Xavier Alvarez2,Henry Kapteyn1,Margaret Murnane1

STROBE, JILA, University of Colorado Boulder1,Universitat Autònoma de Barcelona2,Lawrence Berkeley National Laboratory3,University of Colorado Boulder4

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2:45 PM - DS03.04.05
A Machine Learning Framework for Raman Spectrum Prediction

Nina Andrejevic1,Michael Davis2,Maria Chan2,Mingda Li1

Massachusetts Institute of Technology1,Argonne National Laboratory2

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3:00 PM - DS03.04
BREAK


DS03.05: Phonon Informatics Approaches II
Session Chairs
Subramanian Sankaranarayanan
Thursday PM, May 12, 2022
Hawai'i Convention Center, Level 3, 313B

3:30 PM - *DS03.05.01
Physics-Informed Deep Learning for Solving Phonon Boltzmann Transport Equation

Tengfei Luo1,Ruiyang Li1,Eungkyu Lee2

University of Notre Dame1,Kyung Hee University2

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4:00 PM - DS03.05.02
Machine-Learning-Assisted Prediction and Optimization of Lattice Thermal Conductivity of Superlattices

Yan Wang1

University of Nevada, Reno1

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4:15 PM - *DS03.05.03
Machine Learning for Optimizing and Disrupting Thermal Transport Science

Xiulin Ruan1

Purdue Univ1

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4:45 PM - DS03.08.02
Disorder Enhanced Raman Scattering

Matan Menahem1,Maor Asher1,Olle Hellman1,2,Sam Safran1,Nimrod Benshalom1,Sigalit Aharon1,Roman Korobko1,Omer Yaffe1

Weizmann Institute of Science1,Linköping University2

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2022-05-13   Show All Abstracts

Times shown in HST (GMT-10:00)

Symposium Organizers

Sanghamitra Neogi, University of Colorado Boulder
Ming Hu, University of South Carolina
Subramanian Sankaranarayanan, Argonne National Laboratory
Junichiro Shiomi, The University of Tokyo
DS03.06: Phonon Informatics Approaches III
Session Chairs
Tengfei Luo
Friday AM, May 13, 2022
Hawai'i Convention Center, Level 3, 313B

8:30 AM - *DS03.06.01
A High-Throughput Database Of Phonons: Automation, Infrastructure, Machine Learning and Data-Driven Ferroelectric Materials Discovery

Geoffroy Hautier1,2

Dartmouth College1,University Catholique de Louvain2

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9:00 AM - DS03.06.02
GPU-Accelerated Simulations of Thermal Transport using Machine Learning Molecular Dynamics

Anders Johansson1,Andrea Cepellotti1,Boris Kozinsky1

Harvard University1

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9:15 AM - DS03.06.03
Anomalous Thermoelectric Transport Phenomena Arising from Interband Electron-Phonon Scattering

Boris Kozinsky1,2,Natalya Fedorova1,Andrea Cepellotti1

Harvard University1,Bosch Research2

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9:30 AM - DS03.06.04
WITHDRAWN 5/6/22 DS03.06.04 Investigating Phonon-Magnon Interaction with Quantum Accuracy Using Deep Learning Model

Ben Xu1,Han Wang2,Linfeng Zhang3

Graduate School of CAEP1,Institute of Applied Physics and Computational Mathematics2,AI for Science Institute3

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9:45 AM - DS03.06.05
Phonon Dynamics in Complex Structures and Across Interfaces

Zhiting Tian1

Cornell University1

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10:00 AM - DS03.06
BREAK


DS03.07: Phonon Property Prediction and Characterization III
Session Chairs
Brian Foley
Friday AM, May 13, 2022
Hawai'i Convention Center, Level 3, 313B

10:30 AM - *DS03.07.01
Giant Optomechanical Coupling and Nonlinear Phononics in Broken-Symmetry and Charge Density Wave Materials

Pierre Darancet2,Anubhab Haldar1,Cristian Cortes2,Stephen Gray2,Richard Schaller2,Sahar Sharifzadeh1

Boston University1,Argonne National Laboratory2

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11:00 AM - DS03.07.02
Plasmon-Phonon Interactions in Acoustic Raman Scattering

Nicolas Large1,Jose Luis Montaño Priede1,2,Adnen Mlayah3,4,5

The University of Texas at San Antonio1,University of the Basque Country2,Centre d’Élaboration de Matériaux et d’Etudes Structurales3,Laboratoire d'Analyse et d'Architectures des Systèmes4,Université fédérale de Toulouse-Midi-Pyrénées5

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11:15 AM - DS03.07.03
Theoretical Analysis of Phonons and Their Influence on Charge Transport in Novel Thienoacene Molecular Crystals

Nemo McIntosh1,Remy Jouclas2,Samuele Gianini1,Federico Modesti3,Vincent Lemaur1,Peter Erk4,David Beljonne1,Yves Geerts2,Jerome Cornil1

University of Mons1,Université libre de Bruxelles2,BASF SE3,BASF Corporation4

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11:30 AM - DS03.07.04
Temperature-Dependent Thermal Conductivity and Heat Capacity of InGaAs and InAlAs Thin Films

Carlos Perez1,Jae Ryu2,Robert Lavelle1,Shuqi Zhang2,Shining Xu2,Dan Botez2,Luke Mawst2,Brian Foley1

The Pennsylvania State University1,University of Wisconsin–Madison2

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11:45 AM - DS03.07.05
Spatially Resolved Phonon Dispersion Relations Throughout the Brillouin Zone from Electron Thermal Diffuse Scattering

Dennis Kim1,Xi Chen1,Michael Xu1,Aubrey Penn1,Abinash Kumar1,James LeBeau1

Massachusetts Institute of Technology1

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12:00 PM - DS03.08.01
Universal Effective Medium Theory to Predict the Thermal Conductivity in Nanostructured Materials

Seyed Aria Hosseini1,2,Sarah Khanniche2,Samuel Huberman3,Alex Greaney1,Giuseppe Romano2

University of California, Riverside1,Massachusetts Institute of Technology2,McGill University3

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12:15 PM - DS03.08.03
Accounting for Correlated Thermal Vibrations in Quantitative STEM Simulations

Xi Chen1,Dennis Kim1,James LeBeau1

Massachusetts Institute of Technology1

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2022-05-23   Show All Abstracts

Times shown in EDT (GMT-4:00)

Symposium Organizers

Sanghamitra Neogi, University of Colorado Boulder
Ming Hu, University of South Carolina
Subramanian Sankaranarayanan, Argonne National Laboratory
Junichiro Shiomi, The University of Tokyo
DS03.09: Phonon Property Prediction and Characterization IV
Session Chairs
Ming Hu
Subramanian Sankaranarayanan
Monday AM, May 23, 2022
DS03-Virtual

8:00 AM - DS03.09.01
Phonon Transport in Ultrahigh Thermal Conductivity Materials Beyond the Relaxation Time Approximation

Nikhil Malviya1,Navaneetha Krishnan Ravichandran1

Indian Institute of Science Bangalore1

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8:15 AM - *DS03.09.02
From Data to Knowledge in Disorder Ceramics for Ultra-High-Temperature Applications

Stefano Curtarolo1

Duke University1

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8:45 AM - *DS03.09.03
Materials Property Prediction for Limited Datasets

Gian-Marco Rignanese1,Pierre-Paul de Breuck1,Matthew Evans1,Geoffroy Hautier1

Université catholique de Louvain1

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9:15 AM - DS03.09.04
Kohn-Sham Density Functional Perturbation Theory at Unprecedented Scale and Accuracy

Abhiraj Sharma1

Georgia Institute of Technology1

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9:30 AM - DS03.09.05
Phonon Transport in Nanostructures Studied Using a Monte Carlo Solution of Frequency-Dependent Boltzmann Equation

Vasumathy Ravishankar1,Nikhil Malviya1,Navaneetha Krishnan Ravichandran1

Indian Institute of Science1

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9:45 AM - DS03.09.06
Optimization of Thermal Conductivity and Viscosity of Liquid Mixtures Using an Automated Continuous Flow System

Jia Xin Peng1,Yaerim Lee1,Harish Sivasankaran1,Junichiro Shiomi1,2

The University of Tokyo1,RIKEN Center for Advanced Intelligence Project2

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9:50 AM - *DS03.09.07
Data-Assisted Insights into Thermoelectric Materials

Abhishek Singh1

Indian Institute of Science1

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DS03.10: Phonon Property Prediction and Characterization V
Session Chairs
Ming Hu
Junichiro Shiomi
Monday PM, May 23, 2022
DS03-Virtual

8:45 PM - DS03.03.07
Deep Neural Network Potentials for >50 Elements and Applications to Phonon Dispersions and Lattice Thermal Conductivity

Ming Hu1

University of South Carolina1

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9:00 PM - *DS03.10.01
Integration of Materials Data and Substance Data

Yibin Xu1

National Institute for Materials Science1

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9:30 PM - DS03.10.02
Effect of Four-Phonon Scattering on the Phonon Lineshapes in Weakly-Bonded Solids from First Principles

Navaneetha Krishnan Ravichandran1

Indian Institute of Science1

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9:45 PM - *DS03.10.03
High Throughput Screening of Materials for Interfacial Thermal Transport

Shenghong Ju1

Shanghai Jiao Tong University1

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10:15 PM - *DS03.10.04
Machine Learning-Driven Discovery of New Thermal Transport Mechanisms in Porous Materials

Hua Bao1,Han Wei1,Xiulin Ruan2

Shanghai Jiao Tong University1,Purdue University2

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10:45 PM - DS03.10.05
Searching Graphene-WS2 Heterostructures with the Lowest Thermal Conductivity via Materials Informatics

Wenyang Ding1,Shiqian Hu2,Masato Ohnishi1,Cheng Shao1,Bin Xu1,Junichiro Shiomi1

The University of Tokyo1,Yunnan University2

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