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Meeting 2024 TMS Annual Meeting & Exhibition
Symposium Chemistry and Physics of Interfaces
Presentation Title J-17: Reactive Molecular Dynamics Simulations Clarifying the Effect of Carbon Nanotube (CNT) Defects on Mechanical Properties of CNT/SiC Composites
Author(s) Yixin Su, Shogo Fukushima, Yuta Asano, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo
On-Site Speaker (Planned) Yixin Su
Abstract Scope Carbon nanotubes (CNTs) are promising as reinforcing fibers in brittle SiC ceramic composites for exceptional strength and light weight. However, CNT defects have been reported to induce uncertainty in reinforcement. To address this problem, it is vital to reveal the underlying mechanisms of CNT defects affecting the composite mechanical properties. However, defects on CNT multi-walls influence nano-scale interfacial behavior in the composite, making the experimental clarification of mechanisms challenging. Therefore, in this study, the effect of CNT defects (vacancies) on the mechanical properties of CNT/SiC composites is studied by reactive molecular dynamics (MD) methods. This presentation shows that CNT vacancies on inner CNT wall increase reinforcement while those on outer CNT wall reduce it. This is because that vacancies on inner CNT wall enhance crosslinking between walls, therefore stretching inner CNT more. Meanwhile, vacancies on outer CNT wall degrade CNT structure and strength. The details will be discussed during presentation.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Composites, Surface Modification and Coatings

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

3D In-situ Measurements of Stress-induced Twin and Martensitic Phase Interfaces Using X-ray Topotomography and Dark-field X-ray Microscopy
An In-situ Transmission Electron Microscopy Study of Phase Stability in Fe-W Crystalline-Amorphous Nanomultilayers
Back and Forth are Not the Same: The Migration of Typical Grain Boundaries
Computational Modeling of Grain Boundary Segregation
Consequences of the Solute Vibrational Contribution in Grain Boundary Segregation
Efficient Method for Investigating the Energy Anisotropy and Faceting in Cylindrical Grain Boundaries
Energetic, Focused, Beam-induced Surface Chemistry: A Nanofabrication Perspective
Environmentally-induced Degradation of Friction in Molybdenum Disulfide Films
Fundamental Corrosion Mechanisms at the Mg-water Interface: An Ab Initio Approach
Grain Boundary Chemistry and Electrical Potential in BaTiO3
Grain Boundary Doping and Precipitation to Enhance Nanostructured Materials
Influence of Grain Boundary Chemistry on Hydrogen Embrittlement and High Temperature Water Corrosion of Stainless Steels
Insight into Cobalt Segregation in Aluminum Grain Boundaries Spanning the 5D Space
J-10: An Atomistic Study of the Radiation Resistance of Grain Boundaries in High Entropy Alloys
J-11: Compositional and Interfacial Effects on Stabilization of BCT Phase in Electron-beam Welded Low-alloy Steel
J-12: Design and Characterization of Novel Nanomaterial for Potential in Enhanced Oil Recovery
J-13: Dislocation Descriptions for Grain Boundary Junctions
J-14: Friction and Wear Characterization of Carbon Composites for Continuous Electric-field Assisted Sintering
J-15: Frictional Molecular Dynamics Simulations of the TiO2/SiO2 Passive Films Toward the Improvement of Oxidation Resistance of MoSiBTiC Alloy
J-16: Molecular Dynamics Study on Tribochemical Reaction Mechanism of Zinc Dialkyl Dithiophosphate Lubricant Additives at Steel Sliding Interface
J-17: Reactive Molecular Dynamics Simulations Clarifying the Effect of Carbon Nanotube (CNT) Defects on Mechanical Properties of CNT/SiC Composites
J-18: Stress Corrosion Cracking Simulation of High Entropy Alloys by Molecular Dynamics Method Based on Neural Network Potentials
Machine Learning Meets Interface Physics: A Case Study of Grain Boundary Solute Segregation
Mechanistic-Design of Multilayered Nanolaminates: Hierarchical Metal-MAX Materials for Tunable Strength and Toughness
Multiscale Simulations of Grain Boundary Segregation of Hydrogen and Its Impacts on Grain Boundary Dynamics
On the Structure and Properties of the Spinel/Corundum Interface
Pattern Formation of Grain Boundary Phases
Prediction of Solute Segregation at Metal/Oxide Interfaces Using Machine Learning Approach
Propagation of Microstructural Uncertainty in Molecular Dynamic Simulations of Grain Growth and Comparison with Experiment Data
Radiation Induced Steady State Grain Boundary Structures and Their Dynamics
Revealing Line Defect Structures in Crystalline Interfaces
Revealing the Cyclic Nature of Grain Boundary Microstates via Microscopy and Deep Learning
Role of Defects on the Properties of PbTe/PbSe Interfaces
Shear-punch Testing and Microstructural Evolution of Pure Cu and CuCr Alloys
Stick-slip Solute Impairment of non-Arrhenius Boundary Migration in Incoherent Twins
Strain Accommodations and Disconnection Distributions in Nonplanar Grain Boundaries
Surfaces and Interfaces as Mediators of Martensitic Transformations in Structural Alloys
Systematic Generation of a Grain Boundary Database Using High-throughput Simulations and Grand Canonical Optimization
The Effect of Grain Boundary Energy Anisotropy and Triple Junctions on Grain Growth
The Effect of Grain Boundary Facet Junctions on Segregation and Embrittlement
The Stochastic Nature of Microstructural Evolution
Towards a Statistical Mechanical Theory of Disconnections in Grain Boundaries
Tribochemical Reaction of Molybdenum Dithiocarbamate Revealed by Neural Network Potential-based Molecular Dynamics Simulations
Tribochemistry: How Evolving Chemistry, Structure and Composition Dynamically Change the Properties of Solid Materials in Unlubricated Sliding Interfaces
Understanding How Modifying the Thermal History Influences Abnormal Grain Growth in SrTiO3
Universality of Grain Boundary Phases in [111] Tilt Boundaries of fcc Metals

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