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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization: From 2D to Bulk Materials
Presentation Title ReaxFF Force Field Development and Simulations of Two Classes of 2-Dimensional Structures: MoS2 and MXenes
Author(s) Alireza Ostadhossein, Adri C.T. van Duin
On-Site Speaker (Planned) Alireza Ostadhossein
Abstract Scope Two-dimensional (2D) materials have been attracting a considerable attention in the past decade due to their spectacular electrical, thermal and mechanical properties. MoS2 as a 2D semiconductor material with a high direct bandgap (~ 1.9 eV in monolayer type) has been recognized as a promising candidates for nanoelectronics, optoelectronics, and flexible devices. Furthermore, titanium carbides MXenes, synthesized via selective extraction of Al from MAX phases show very attractive electrochemical properties such as high specific capacitance in aqueous electrolytes containing metalic ions, due to their high electroconductivity exceeding than that of graphene and hydrophilic surface. A new reactive force field parameterization has been performed to describe the behavior of two dimensional transition metal dichalcogenides/carbide phases. Influence of defects, e.g. vacancies, grain boundaries and ripplocations, is studied on the mechanical and thermal properties of MoS2 layers. ReaxFF is employed to study the behavior of functional MXene with water and metal ions.
Proceedings Inclusion? Planned: A print-only volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Differential-Exponential Hardening Model for Crystal Plasticity Modeling of Single Crystals
A Fast Algorithm for the Discovery of Optimal Nickel-based Superalloys
A General-Purpose Toolkit for Predicting the Properties of Materials using Machine Learning
A Machine Learning Approach to Bulk Property Prediction for the Laser Assisted Cold Spray Process
Applying Graph Kernels to the Transgranular Network for Microstructure Data Mining
Atomistic Modeling of Structure-Property Relationships in Grain Boundaries
Combined DFT, MD and Hybrid MD/FEM Simulations to Investigate Realistic Mechanical Deformations during Nanoindentation
Computational Discovery of New 2D and 3D Topological Materials
Computational Discovery of Novel Magnetic 2D Materials
Computational Discovery of Novel Single-Layer Group-IV Oxides with an Evolutionary Algorithm
Computational Exploration of Rare-earth Zirconate Pyrochlores for Thermal Barrier Coatings: Accurate Prediction of Thermal Conductivities and Thermal Expansion Coefficients from First-principles Calculations
Developing Physically-based Three Dimensional Microstructures: Bridging Phase Field and Crystal Plasticity Models
Effect of Charge on Point Defect Size Misfits from Ab Initio: Aliovalently Doped SrTiO3
Electronic Structures of Ferromagnetic Fe1-xTMxPt Alloys (TM = Mn, Fe, Co, Ni, Cu)
Exploring the Structure-composition Design Space in Multi-component Alloy Systems Using Nature Inspired Optimization Algorithms
Fatigue Crack Growth Modeling and Microstructural Mechanisms in Engine Materials under Hot Compressive Dwell Conditions
First Principles Investigation On TiAl3 Alloys Substitutively Doped With Si
H-1: A Theoretical Study on the Origin of Mg-based LPSO Structures
H-2: First Principle Study of Nonlinear Elastic Mechanical Responses of Two-dimensional Stanene
High-Throughput Screening of Substrates for Synthesis and Functionalization of Two-Dimensional Materials
Hydrogen-induced Core Structures Change of Screw and Edge Dislocations in Tungsten
Lithiation Kinetics of Crystalline Silicon Nanowires Regulated by Native Oxide Layer: A Molecular Dynamics Simulation Using ReaxFF.
Machine Learning in Chemical Space
Microstructural Evolution of High Temperature Ni-Cr ODS Alloy: Genetic Algorithm Approach
Modeling the Hydroforming of a Large Grain Niobium Tube
Monte Carlo Simulation of Two-phase Film Growth on a Patterned Substrate
Multi Scale Modeling of Deformation Behavior in Near Beta Ti-5553 Alloy
Prediction of Entropy Stabilized Incommensurate Phases in the System MoS_2-MoTe_2
Proving the Exact Ground State of a Generalized Ising Model by Convex Optimization and MAX-SAT
ReaxFF Force Field Development and Simulations of Two Classes of 2-Dimensional Structures: MoS2 and MXenes
Stability of Combined Depositions of Graphene and Gallium Nitride on Silicon Carbide: Interfacial Energies and Phonons
Three-Dimensional Simulation of Intercalation-Induced Stress in LiCoO2 Cathode Reconstructed by Focused Ion Beam Tomography
Turbostratically Disordered Compounds as a Template for Computational Materials Discovery

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