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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Material Design Approaches and Experiences IV
Presentation Title High Temperature Statistical Mechanics to Enable Alloy Design
Author(s) Anton Van der Ven, John Thomas, Brian Puchala, Anirudh Raju Natarajan, John Goiri
On-Site Speaker (Planned) Anton Van der Ven
Abstract Scope Alloy design and development requires accurate thermodynamic, kinetic and mechanical data. Calculating this data from first principles is challenging especially at high temperature where configurational disorder and anharmonic vibrational excitations play an important role. Accounting for configurational and vibrational entropy requires a statistical mechanical approach that links zero Kelvin first-principles calculations to a wide range of high temperature properties. We have developed a highly automated computational infrastructure to predict high temperature alloy free energies, temperature dependent elastic moduli and atomic mobilities from first principles. This talk will illustrate how the approach can be used to generate crucial data for the design of Mg alloys, Ti alloys and Ni super alloys.
Proceedings Inclusion? Planned: TMS Journal: JOM

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

1-GPa-grade Ultra-high-strength (Ferrite + Austenite) Duplex Lightweight Steels Achieved by Fine Dislocation Substructures (Taylor Lattices)
A Novel Computational Tool Linking Microstructure and Properties for Thermomechanical Processes
A Quantitative Description of Hierarchical Microstructure for Materials Engineering Design
Alloy Design and Development: From Classical Thermodynamics to CALPHAD and ICME Approaches
Alloy Design for Promoting Creep Resistance of Austenitic Cast Steels for Exhaust Component Applications
Alloying Effects on Oxidation Mechanisms in Polycrystalline Co-Ni-Al-W-Ta Base Superalloys
Application-specific R&D Pathway to Higher-Temperature Gamma (TiAl) Alloy Materials and Processes
Combinatorial Approach for Precipitation Strengthening Alloy Design
Computational Thermodynamic Facilitate Solution Heat Treatment Design for Aluminum and Magnesium Alloys
Decision Support Strategies in Design of Hierarchical Alloy Systems
Design and Development of Cast Alumina-forming Austenitic Stainless Steels
Design Approaches Using TCP Sigma Phase as a Promising Strengthener in Austenitic Heat Resistant Steels
Design of High Strength Lightweight Steels with High Work Hardening Rate
Design of Wear Resistant Boron-modified Supermartensitic Stainless Steel by Spray Forming Process
Designing Nano-engineered Steels, Atom by Atom
Development of a New Alloy Family - High Performance Ferrite
Development of Advanced Cast Aluminum Alloys for Automotive Engine Applications
Development of γ’ Strengthened Co-Base Superalloys - Phase Stability and Applications
Effect of Annealing Temperature on Microstructural Modification and Tensile Properties in Lean Fe-Mn-Al-C Lightweight Steels
Evolution Law of Grain Size of High Alloy Gear Steel in Hot Deformation
Experimental Investigation of the Sm-rich Side in Sm-Zr System
Flash Processing of Steels: Alternative Pathway to Develop Advanced High Strength Steels for Automotive Applications
Further Developments of CALPHAD Based Tools for Alloy Design
High Temperature Statistical Mechanics to Enable Alloy Design
Hydrogen Embrittlement Susceptibility in Tension and Fatigue of Austenitic Stainless Steels
ICME Design and Implementation of Recycled Cast Aluminum Alloys for Marine and Other Demanding Applications
Integrated Computational Materials Engineering for Precipitation Modeling of Multi-Component Alloys
Interface Materials Design of Nanoscale Multi-layered Composite Materials and Its Mechanical Properties
Multi-scale Simulation towards the Understanding of the Microstructure Evolution and Fracture Behavior in Titanium Alloys
Precipitate Phase Stability in High Nb Containing Ni-base Superalloys
Progress in Polycrystalline Co/Ni Superalloys
Stability of Carbides in Advanced Polycrystalline Ni-base Superalloys
TiAl Alloy Design : Principles, Processing, Properties, and Applications

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