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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
Presentation Title Two-Dimensional Materials-by-Design for Electronic and Energy Conversion Applications
Author(s) , Izaak Williamson
On-Site Speaker (Planned)
Abstract Scope To improve material properties, nanostructuring, doping or creating heterostruture are the common methods. Studies of those process influences offer an opportunity to explore new structure-property relationships and generate new materials. Two-dimensional transition metal dichalcogenides (2D-TMDs) are of interest due to novel electronic and thermoelectric properties. Having the chemical formula MX2, where M is a transition metal and X is a chalcogen, many combinations are possible. We applied economic and environmental criteria to narrow down from 62 to 18 potential compounds. We then implemented first-principles approach and Boltzmann transport theory, coupled with experiments, to screen electrical and thermal properties for 18 TMDs. Key factors were identified for desired performance. Substitutional doping and heterostructure effects were also explored. Atomic weight, radius, oxidation state and interfacial lattice mismatching control the properties. We will present a new and quick computational screening approach to identify new 2D materials for electronic and energy applications.
Proceedings Inclusion? Definite: None Selected


A Minimal Continuum Dislocation Dynamics Model for Slip in bcc Metals
A New Class of Hyperuniform Heterogeneous Material with Superior Mechanical Properties via Stochastic Optimization
A Study on the Effects of Temperature and Composition on the Templated Two-Phase Growth of a Thin Film by the Means of Computer Simulation
A Tetrahedron Tiling Method for Crystal Structure Prediction
A Theoretical Study of Interfaces between Transition Metals and a-C:H
A Three-Dimensional Phase-Field Crystal Model for 2D Materials Using Multiple-Point Correlation Functions
A Tree Search Approach to Designing Kinematically Active Molecular Materials
Ab-initio Description of Oxides in an Electrochemical Environment
An Unsupervised Pattern Recognition Approach for Local Structural Analysis of Condensed Matter
Automation and Database of First Principles Phonon Calculations
Band Gap Opening in 2D Bi-layered Silicon Film
Benchmarking and Validation of Density Functional Theory for Solids
Bridging Semi-classical and Ab Initio Descriptions of Electronic Transport in Semiconductors
Cluster Expansion Statistical Models to Resolve the Thermochemistry of Ti Alloys
Compliant Substrate Epitaxy: Au on MoS2
Computational Discovery of Highly Active Catalysts to Enhance Electrochemical Reactions in Li-O2 Batteries
Computational Materials Discovery: From Reduced Pt Catalysts to Lightweight Alloys
Design of Experiments Approach to Optimizing Complex Bond Order and Reactive Potentials
Development of Numerical Methods for the Thermal Characterization of Materials
Dislocation Core Structures in FCC Ni and L12 Ni3Al Computed Using Density Functional Theory Based Flexible Boundary Condition Approach
Effects of Rarefied Atmospheres on Freezing and Sublimation
Efficient Ab initio Modeling of Random Multicomponent Alloys
Efficient Multi-step Optimization for Materials Design and Discovery
Efficient Screening for High Strength, Superelastic Alloys
Elucidating Ordering and Decomposition Processes in Alloys from First-principles
Exploration of Amorphous Silica Glass Using Molecular Dynamics
First-Principles Computation Design of CoPt and FePt Nanoparticles with Desired Magnetic Properties through Tailoring Surface Segregation
First-principles Statistical Mechanics as Applied to High Temperature Ni-superalloys
First Principle Investigation of Electrical Conductivity and Phase Stability of Al-Zn-Ni Alloy for Precipitation Hardening
Free Energy Calculation of Austenite Phase in PtTi and NiTi
Graph Spectra and Grain Boundary Network Design
Guided Discovery in Multi-phase, Multi-component Thermodynamic Spaces as Solution to a Constraint Satisfaction Problem
High-throughput Screening on Relationship between Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation
ICME-tailored Sensitivity Analysis of a Prescriptive Precipitation Framework
Invariant Representations for Robust Materials Prediction
Machine Learning the Atomistic "Building Blocks" of Grain Boundary Systems
Magnetic-Field Tunability of Thermal Conduction in Non-Magnetic Materials
Metal-Organic Frameworks for Gas Capture and Storage: Computational Discovery and Experimental Validation
Microstructure Evolution in Ni materials: Annealing-Detwinning due to Thermal Fluctuation of Incoherent Twin Boundary
Modeling Deformation and Recrystallization Textures Using Viscoplastic Self-consistent Polycrystal Plasticity
Modeling the Hydroforming of Large Grain Niobium Tube
Modelling of Ni Nanohoneycomb Actuation in Water
Neural Networks Assisted Tomographic Reconstruction of Electrostatic Potential
On the Fly Materials Design Using Efficient Global Optimization Techniques
Opening Electronic Band Gaps in 2D Materials by Deformation Twins
Optimization of Buffer Layer Alloy Materials for CIGS Thin-Film Solar Cells
Phase Field Crystal Modeling of Grain Boundaries in Two-dimensional Binary Materials
Polyphony in B Flat -- Is the Two-dimensional Boron Truly Emerging?
Predicting Novel Spinels Using Density Functional Theory Assisted Machine Learning
Predicting Raman Spectrum of Boron Carbide Polymorphs Using Density Functional Theory
Restraining Electron-hole Recombination in W-N Codoped Titania: First-principles Study
Solute Transport in Mg: Beyond the 8-frequency Model
Structural and Vibrational Properties of Transition Metal Dichalcogenide Polymorphs
Study of Aluminum-Silicon in the Liquid State
Tailoring Properties of 2D Transition Metal Dichalcogenides: Looking Beyond Graphene
The Electrostatic Double Layer of Pt/Water Interfaces from First Principles Molecular Dynamics
The Evolution of θ′ Precipitates in an Al-Cu Alloy Investigated with Phase Field Theory
Topology-Scaling Identification of Layered Compounds and Stable Exfoliated 2D Materials
Topology Optimization for Composite Wear
Two-Dimensional Materials-by-Design for Electronic and Energy Conversion Applications
Two-Dimensional Multiferroics for Novel Multifunctional Mechano-Opto-Electronic Devices
Using First Principle Approaches to Optimize Materials for Next Generation Non-volatile Memory
Van der Waals Interactions in Nanoscale Materials: A Solved Problem ?

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