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Meeting 2014 TMS Annual Meeting & Exhibition
Symposium Multiscale Approaches to Hydrogen-assisted Degradation of Metals
Presentation Title Magnetic Tight Binding Models for Interstitial Elements and Extended Defects in Iron Phases
Author(s) Christian Elsaesser, Matous Mrovec, Davide Di Stefano, Anthony Paxton, Bernd Meyer
On-Site Speaker (Planned) Christian Elsaesser
Abstract Scope Structures and energies of extended defects and interstitial elements in crystals have been sensitive benchmarks in the development and validation of interatomic potentials for atomistic simulations of non-magnetic transition metals. In this lecture, our recent efforts to construct tight-binding total-energy models (TB) and bond-order potentials (BOP) from first-principles density-functional-theory (DFT) calculations for magnetic phases of iron, pure or with interstitial hydrogen or carbon, will be presented. The models are obtained from a DFT data base of properties for bulk structures and compositions. Their quality for describing atomic and extended defects will be discussed by comparing TB and BOP results with DFT targets and experimental results for properties of interstitial H and C, grain boundaries and dislocations in magnetic iron phases.
Proceedings Inclusion? Planned: Paper Selections

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Re-examination of the Modeling of Solutes and Their Interactions with Other Defects
A Review on the Influence of Metallurgical Parameters on the Diffusion and Trapping of Hydrogen in Quenched and Tempered Martensitic Steels
Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels
An Atomistic Study of Helium-3 Bubble Growth in Aging Palladium Tritides
Characterization of Hydrogen Traps in Steels Using Thermal Desorption Spectrometry (TDS)
Connecting Hydrogen-enhanced Plasticity with the Fracture Mechanism
Coupled Atomistic-analytical Approach to Study Hydrogen Embrittlement by Nano-hydride Formation
Designing Steels Combining Ultra-strength and Hydrogen Resistance
Effect of Thermal Up-quenching on Internal Hydrogen Embrittlement of Hot Dip Galvanized High Strength Steel Fasteners
Effects of Hydrogen Concentration, Dislocation Density and Crystal Size in Deformation of Iron Nano-crystals: A Molecular Dynamics Study
Embrittlement Measures in Fe-base Systems Appropriate to Multiscale Models
First-principles Models for Radiation Damage in D-T Fusion Power Plants
Hydrogen- assisted Degradation of Steels Used in Various Market Segments
Hydrogen-defect Interactions in the Framework of the Defactant Concept
Hydrogen-induced Strain Localization at Meso-scale in Austenitic Stainless Steels
Hydrogen Effects on the Material Characteristics of Pulse-plated Nickel
Hydrogen Embrittlement in Precipitation Strengthened Ni-base Superalloys
Hydrogen Embrittlement in Pulse-plated Nickel Material of Liquid Propulsion Rocket Engines
Hydrogen Embrittlement of High Strength Advanced Oilfield Alloys
Hydrogen Embrittlement of Steels: New Observations and Modeling of Micromechanisms of Fracture
Hydrogen Environment Assisted Cracking (HEAC) of Modern Ultra-high Strength Stainless Steel
Hydrogen Permeability in Zn-Ni and Al Coatings
Magnetic Tight Binding Models for Interstitial Elements and Extended Defects in Iron Phases
Measurement and Modeling of Hydrogen Environment Assisted Cracking in Monel K-500
Modeling Dislocation Mediated Hydrogen Transport
Modeling of Gaseous Impurity Inhibition of Hydrogen Environment Embrittlement
On the Implication of Dislocations and Vacancies Distributions on Hydrogen Diffusion and Trapping in FCC Alloys: Grain-boundaries and Dislocation Patterns
Random-walk Based Continuum Model of Hydrogen Diffusion and Trapping in Metals
Simulating Hydrogen Embrittlement and Fast Pathways for Diffusion through Localization Elements
Hide details for [<a href="/PM/PM.nsf/ApprovedAbstracts/B5E1E4978E53ADE085257B910057F515?OpenDocument">Simulating Oxidation, PhSimulating Oxidation, Phase Transformation and Hydride Precipitation in Zirconium by Phase Field Modeling
[Replication or Save Conflict]
Slip Transmission and Mechanical Behavior of Ni-alloys in the Presence of Hydrogen
The Effect of Alloying on the Properties of Metal-Hydrogen Systems: Modeling and Simulation of Diffusion, Dislocation Loops, and Phase Changes.
The Role of VC Precipitates in Hydrogen Assisted Cracking of Vanadium Modified 2⅟₄Cr1Mo Steel

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