Symposium L: Computational Design and Simulation of Materials
Organizers
CSM
Tongyi ZHANG
Academician, Professor of Shanghai University
Zhimei SUN
Professor of Beihang University
JIM
Shigenobu OGATA
Professor of Osaka University
KIM
Byeong-Joo LEE
Professor of Pohang University of Science and Technology (POSTCEH)
MA
Salvy RUSSO
Professor of RMIT
TMS
Saryu FENSIN
Los Alamos National Lab
Michele MANUEL
University of Florida

Keynote Speakers
CSM
Prof. Jeffrey REIMERS (Shanghai University)
Paper Title: Van Der Waals Forces Control Both The Internal Chemical Structure Within Abp2X6
Monolayers And Ferroelectric/Antiferroelectric Interlayer Stacking
Prof. Tongyi ZHANG (Shanghai University)
Paper Title: Surface induced size-dependent thermodynamic properties of nanomaterials
KIM
Dr. Kwang-Ryeol LEE (Korea Institute of Science and Technology)
Paper Title: Materials Design by Computation
MA
Prof. Jared COLE (RMIT Univeristy)
Paper Title: The materials science of Josephson junctions: modelling their formation and electrical
response from an atomistic point of view
Prof. Tiffany WALSH (Deakin University)
Paper Title: Molecular Modelling of Bio/Nano Interfaces: Materials for Bio-sensing, Energy, and
Catalysis


Invited Speakers
CSM
Dr. Koushik BISWAS (Indian Institute Of Technology Kharagpur)
Paper Title: Density functional study on Energy Materials: Possibilities and Prediction
Prof. Ying CHEN (Tohoku University)
Paper Title: Fermi surface stability analysis in Fe-rich Si alloy
Dr. Alan LUO (The Ohio State University)
Paper Title: Integrated Computational Materials Engineering (ICME) for Lightweight Metallic
Materials and Manufacturing
Prof. Riccardo MAZZARELLO (RWTH Aachen University)
Paper Title: First-principles investigation of ultrathin films of phase-change materials
Prof. Zhimei SUN (Beihang University)
Paper Title: Accelerating Phase-Change Materials Design by Integrating High-Throughput Ab
Initio Calculations with Experiments
Prof. Yunjiang WANG (Institute of Mechanics, Chinese Academy of Sciences)
Paper Title: Understanding the collective diffusion of amorphous solids: an accelerated MD study
Dr. Hui YU (Institute of Metal Research, Chinese Academy of Sciences)
Paper Title: DFT calculations of generalized stacking fault energies and critical shear stresses of
alpha-titanium alloys: On the plastic deformation anisotropy and dwell fatigue
susceptibility
Prof. Wei ZHANG (Xi'an Jiaotong University)
Paper Title: Designing crystallization in phase-change materials for universal memory

KIM
Prof. Seungwu HAN (Seoul National University)
Paper Title: Data-driven material research based on first-principles calculations
Prof. Hyuck Mo LEE (Korea Advanced Institute of Science and Technology)
Paper Title: High Throughput Screening of Alloy Catalysts for PEMFC and Machine Learning
Prediction of Chemisorption
Prof. Donghwa LEE (Pohang University of Science and Technology)
Paper Title: First-Principles-based Novel Materials Design for Pb-free hybrid Perovskite
MA
Prof. Mike FORD (University of Technology Sydney)
Paper Title: High Throughput Materials Discovery Using a Combination of Density Functional
Theory and Artificial Intelligence
Dr. Marlies HANKEL (University of Queensland)
Paper Title: Layered two-dimensional materials as anode and cathode in metal ion batteries
Prof. Zhe LIU (University of Melbourne)
Paper Title: Computational Design of Two-Dimensional Smart Energy Conversion and Energy
Storage Materials
Prof. Nikhil MEDHEKAR (Monash University)
Paper Title: In-Silico Investigation of Electrode Materials for Rechargeable Magnesium Batteries
Dr. Asaph WIDMER-COOPER (University of Sydney)
Paper Title: Colloidal Stability of Apolar Nanoparticles
TMS
Dr. Fadi ABDELJAWAD (Clemson)
Paper Title: Atomistic and Mesoscale Modeling of Sintering Kinetics: Application to Additive
Manufacturing
Dr. Zi-Kui LIU (Penn state)
Paper Title: Computational Thermodynamics, Materials Genome, and Materials Design
Dr. Darby LUSCHER (LANL)
Paper Title: Continuum dislocation-density based models for the dynamic shock response of
single-crystal and polycrystalline materials
Dr. Dallas TRINKLE (UIUC)
Paper Title: Computational approaches for mass transport calculations