Conference Logo ProgramMaster Logo
Conference Tools for TMS Specialty Congress 2025
Login
Register as a New User
Help
Submit An Abstract
Propose A Symposium
Presenter/Author Tools
Organizer/Editor Tools

About this Abstract
Meeting TMS Specialty Congress 2025
Symposium 8th World Congress on Integrated Computational Materials Engineering (ICME 2025)
Presentation Title Effect of Nitrogen Ion Implantation Energy on Defect Formation in Diamond Single Crystals: A Classical Molecular Dynamics Study for Quantum Device Materials
Author(s) Farid Rafie, Nidal Abu-Zahra
On-Site Speaker (Planned) Farid Rafie
Abstract Scope Defects in diamond crystals are controlled to achieve the level of precision necessary for the development of solid-state quantum technologies. In this work, the molecular dynamics (MD) technique is applied to study the modification of microstructure defects in a single crystal diamond resulting from nitrogen ion implantation. A Tersoff and Lennard-Jones mixed potential is used for covalent and non-covalent bonds between carbon and nitrogen atoms with the diamond superlattice. Initially, the diamond lattice is equilibrated at ambient conditions before proceeding with direction-dependent nitrogen implantation. Various types of structural defects, defect distributions, atomic reconfigurations, and energies associated with damage are evaluated to create intricate processes of energy-dependent damage. This study contributes to the more precise development of diamond-based quantum materials.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Framework for Efficient Part-Scale Microstructure Prediction in Laser Powder Bed Ti-6Al-4V Using Combined Physics-Based Modeling and Machine Learning Surrogate Methods
A Mechanistic Deposition Efficiency Model for Cold-Spraying Dissimilar Materials
A Microstructure Modelling Framework for Multi-Laser Powder Bed Fusion of Ti-6Al-4V
A Modeling Framework to Inform the Fabrication of U-10Mo Monolithic and U3Si2 Fuel
Advanced Integrated Model for Hot Strip Mill Processes
Advancing Materials Discovery: A Novel Generative Model for Inverse Design of Vanadium Oxide Crystal Structures
AI-Enhanced Integrated Computational Materials Engineering Framework for Efficient Alloy Design in Continuous Design Spaces
Alloy Design for Additive Manufacturing: Expanding the Scope of Alloy 3D Printing for Resource-Constrained and Location-Specific Applications
An Approach to Implementing Sustainability Into Structural Materials Design
An ICME-Based Approach to Determine the Effect of Microscale Residual Stresses on the Fatigue Strength of Solution Strengthened Ferritic Ductile Irons
An ICME Approach to Establish Causal Links Between Process Induced Microstructures and Material Properties in Austenitic Steels
An Integrated Computational Material Engineering Approach to Characterize Mechanical Properties of Cu-Ni-Cr Alloys for Advanced Manufacturing
An Integrated Experimental and Computational Study on the Role of Material Interfaces in Mediating Plastic Flow in Amorphous/Crystalline Composites
An Integrated Material Model for ICME-Based Process Simulations: Capturing Plasticity and Damage Evolution in Laser-Assisted Hole Flanging Process
Application of ICME Tools for Addressing Fracture Toughness Issues in ERW Pipe
Benchmarking Massively Parallel Phase-Field Codes for Alloy Solidification
Characterizing the Influence of Compositional and Thermocapillary Gradient Variations on the Temperature Profiles and Melt Pool Dimensions of LPBF-Processed Al 7xxx Alloys
Combination of Equilibration Preserving Machine Learning approaches With DOFKILL/DOFALIVE Multiphysics Approaches With Damage Partitioning
Comparative Study of Melt Pool Dynamics and Keyhole Formation in Laser Powder Bed Fusion Process (LPBF) of SS316L and Ti-6Al-4V
Computation of Phase Fractions from Continuous Heating Dilatation Experiment for a Medium Mn Steel
Computational Design of High-Wear-Resistant Cemented Carbide Alloys for LPBF Processing Using ICME and Machine Learning
Computational Investigation on the Combined Effect of Surface Roughness and Pore Attributes on Strain Concentrators in Metal Additively Manufactured Materials
Computationally Guided Alloy Design for Refractory Complex Concentrated Alloys With Tensile Ductility Made by Laser Powder Bed Fusion
Convolution Tensor Decomposition Method for Efficient High-Resolution Solutions to the Allen-Cahn Equation
Crystal Plasticity Analysis of Microstructure Effect on Formability of AA5052 Aluminum Alloys
Curing Process Optimization of Polymer Composite Structures Through Spatiotemporal Temperature Control
Deep Learning-Based Platinum Particle Analysis for Corrosion Insights in BWR Systems
Design and Optimization of a Heat Treatment for Additively Manufactured Alloy 718 in Oil and Gas Applications
Design of Rare-Earth Free Permanent Magnetic Materials With Quantum Mechanics Methods: Fe-Ni-N(B)
Development of Cu-S Interatomic Potentials for Time- and Length-Scale Bridging
Effect of Nitrogen Ion Implantation Energy on Defect Formation in Diamond Single Crystals: A Classical Molecular Dynamics Study for Quantum Device Materials
Effect of Random Porosities and Surface Roughness on Fatigue Life of Additively Manufactured Maraging Steel
Enhanced Thermal Conductivity for Modified hBN and Epoxy Composite Using Electric Field
Enhancing Robust Design Using Improved Variance Estimation in Design Capability Index
Enhancing the Printability of Laser Powder Bed Fusion-Processed Aluminum 7xxx Series Alloys Using Grain Refinement and Eutectic Solidification Strategies
Exploring Alloying Strategies for Enhanced Strength and Ductility in High-Temperature Additively Manufactured Lightweight Alloys
Forecasting of Roll Loads During Hot Rolling Using an Artificial Neural Network Model in a Hot-Strip Mill
Fractal Structure Development and Simulation in Spinodal Phase Change
Generative AI for Inverse Design of Inconel 718
ICME-Based Materials and Manufacturing Development
ICME-Driven Design of Modified Ferrium® M54® for Additive Manufacturing
ICME-Driven Synthesis of Nanosheets and Applications in Solar Energy Harvesting and CO2-CH4 Separation in Biogas
ICME Based Sustainable Biobased Flexible Packaging
ICME Industry Implementation Award: ICME-Driven Development of Magna Aural 5M and Sustainable Aural 5R Aluminum Alloys for Structural Automotive Applications
ICME Modeling for Process-Structure-Property Toolchain Development for Laser Powder Bed Fusion
Incorporating Process-Induced Heterogeneity for Predicting Anisotropy in Aluminum Alloys
Integrated Computational Materials Engineering (ICME) Impacts on Industry and New Frontiers in Digital Transformation
Integrated Microstructure and Mechanism-Guided Multimodal Machine Learning for Advanced Steel Design
Intelligent Materials Design for Rhenium Refractory Complex Concentrated Alloys
Inverse Alloy Design: An Alloy Composition Generation Framework With Flexibilities
Inverse Design by the MInt System Implementing Materials Integration
Leveraging Advances in Additive Manufacturing Thermal Models to Predict Behavior During Laser Sheet Metal Forming
Leveraging Laser Parameters and Layer Remelting to Tailor Microstructure in Laser Powder Bed Fusion
Life Prediction of Anomalies in Aero Engine Disk Materials Using Crystal Plasticity Finite Element Method
Linking Multiple Length Scales Using Material Data Driven Design (MAD3)
Location-Specific Microstructure and Property Modeling of Welded G91 Steel Using ICMD®
Machine Learning for the Computational Design of Single-Crystal Superalloys
Machine Learning Models for Predicting 3D Microstructure--Property Relationships From 2D Images
Material Physics Governing Rotary Friction Welding
Mean-Field Modeling of Precipitation in Mg-Zn-Ca(-Ag) Alloys: Insights Into Ageing and Strengthening Mechanisms
Micromechanics Surrogate Model for Fatigue Life Prediction of Composites
Microstructures and Properties of AlCrFeMnV, AlCrFeTiV, and AlCrMnTiV High-Entropy Alloys
Modeling the Effect of Powder Reuse on Meltpool Dynamics and Defect Formation in Additively Manufactured Components
Molecular Dynamics Simulation of Nanoscale Heterogeneity and Fracture of Epoxies
Molecular Dynamics Simulation of Polyurea for Impact-Resistant Applications
Multi-Modal Machine Learning Framework for Property Prediction in Ni-Based Superalloys and Aluminum Alloys Using Integrated Characterization Data
Multi-Scale Investigation of Dislocation-Precipitate-Grain Boundary Interactions in Precipitation-Hardened Al-Cu Alloys
Multidisciplinary Inverse Robust Co-Design Exploration Framework for Materials, Products, and Manufacturing Processes
Multiphysics Modeling of Metal Matrix Composite (MMC) Additive Manufacturing Process including Melt Pool Characterizing and Grain Growth
Multiscale Computational Framework for Optimization of Processing Parameters in Shear-Assisted Processing and Extrusion (ShAPE) of Nuclear Cladding Materials
Multiscale Model for Site-Specific Texture Evolution During Thermomechanical Processing of α+β Ti Alloys
Multiscale Modeling of Mechanical Deformation in Metal-Matrix Nanocomposites Enabled by Machine Learning
Numerical Simulations of the Wire-Arc Additive Manufacturing (WAAM) Process
Observing and Predicting Grain Growth in Polycrystals
Overview of “NASA Biological and Physical Sciences (BPS) Reduced Gravity and Microgravity Integrated Computational Materials Engineering (ICME) Study Final Report”
Parameter-Efficient Quantized Mixture-of-Experts Meets Vision-Language Instruction Tuning for Semiconductor Electron Micrograph Analysis
Performance Analysis of Different Shaped Tool Electrodes During Ultrasonic Assisted Electrical Discharge Machining (UAEDM) of Inconel 718
Phase-Field Modeling of Morphology Evolution of Intergranular and Intragranular Hydrides in Polycrystalline Zirconium
Phase-Filed Multi-Physics Modeling and Simulations for Granular/Dendritic Fragmentation
Phase Field Simulation of Segregation in Single Crystal Ni-Based Superalloys and Its Influence on Creep Properties
Physics-Based Modeling for Fatigue Crack Initiation Predictions in Additively Manufactured AlSi10Mg Alloys
Predicting the Color of Gold-Based Alloys Using a CALPHAD-Based Model: Incorporating Composition, Heat Treatment, and Viewing Conditions
Predicting Three-Dimensional Microstructural Defect Evolution Under Neutron Irradiation Considering Formation Energy
PRISMS-MultiPhysics – An Open-Source Coupled Phase Field-Crystal Plasticity Framework and Its Application to Simulate Twinning in Mg Alloys
Rapid and Flexible Design of Alloys Using The Alloy Optimization Software (TAOS)
Rapid Structure Prediction of Single-Phase High Entropy Alloys Using Graph Neural Network Based Surrogate Modelling
Recapturing and Reusing Published Mg Alloy Texture Data
Recent Advances in Structure-Property Correlations and Their Impact on ICME-Driven Accelerated Design of Materials and Products
Recent Progress in Integrating Phase-Field Models With Other ICME Tools
Semi-Solid Deformation Simulations for Prediction of Segregation Band Using Multi-Phase-Field Lattice Boltzmann Model
Shaping the Future Workforce: Navigating Digital Transformation in Engineering
Study on Hydrogen Embrittlement in Steels Using First Principles Calculations
Surrogate-Model-Assisted Multi-Objective Calibration of Crystal Plasticity Finite Element Method (CPFEM) Models
Tailoring Microstructure in Functionally Graded NiTi Alloys Using In-Situ Alloying Directed Energy Deposition
Three-Dimensional, Location-Specific Prediction of Phase Transformations in Aerospace Alloys With Transient Temperature Fields
Utilizing Crystal Plasticity Surrogate Models in Finite Element Analysis of Incremental Sheet Forming
Validating a Simulation Toolchain to Predict Process-Structure-Property Maps for Additively Manufactured Aluminum Alloys
"Why Can't we Just use Excel?:" Lessons on Incorporating ICME in the Undergraduate Classroom
Questions about ProgramMaster? Contact programming@programmaster.org | TMS Privacy Policy | Accessibility Statement