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Meeting Materials Science & Technology 2011
Symposium Phase Stability, Diffusion, Kinetics and their Applications (PSDK-VI)
Presentation Title Open Calphad - Software and Databases
Author(s) Ursula R Kattner, Bo Sundman, Mauro Palumbo, Suzana G Fries
On-Site Speaker (Planned) Ursula R Kattner
Abstract Scope Calphad type databases and application software have become well established tools for industrial development of new materials and alloys. However, this is still a field of intense research as new data and first principle techniques provide new model ideas and data in ranges not accessible by experimental techniques. Therefore, constant revisions of databases and software are needed to include these ideas and data. Unfortunately the companies providing the software and databases are too small to carry out heavy research projects. Since today all major thermodynamic software and databases are commercial this leaves little opportunities for developing and testing new ideas. The Sapiens project at ICAMS (Bochum, Germany) has taken initiative in developing open software with full modeling facilities utilizing already available open source Calphad software. It is called Open Calphad and is still in the cradle. A progress report of the software developed so far will be presented.
Proceedings Inclusion? Definite: A CD-only volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

4D Measurements of Interfacial Evolution during Coarsening
Accelerated Kinetics of Surface Coating Growth by Diffusion near the Phase Transition Temperature: Mechanism of Growth of Boride Layers on Titanium
Are Correlations Important in Diffusion?
Atomic Scale Investigation of Classical and Non-Classical Gamma Prime Precipitation in Nickel Base Alloys
Coherent Precipitation in Ternary Al Alloys: Insights from First-Principles Modeling
Computationally-Guided Discovery of Efficient Metal-Organic Frameworks for CO2 Capture
Defected-Mediated Properties in Bulk and Nanoparticle Metallic Alloys: Quantitative Prediction of Phase Stability, Mechanical Properties and Kinetics
Development of 40 vol. % and 20 vol. % (AlN+Mg2Si)/Mg Matrix Composites
Diffusivity Calculations by First-Principles in AFM Cr and FM Ni
Expedited Processing of CIGS Photovoltaic Absorber Materials
Experimental Uncertainty Propagation in Depth-Profiling Diffusion Experiments
External Energy Pulse Accelerated Anomalous Mass Transfer (AMT)
Extraction of Diffusion Coefficients from Binary Diffusion Profiles
First-Principles Study of Lattice Dynamics and Thermodynamics of TiO2 Polymorphs
Gibbs Lost, Found, Applied and Supplemented (Dedicated to the Memory of Francis Larché)
Interdiffusion, Intrinsic Diffusion, Atomic Mobility and Vacancy Wind Effect in Uranium-Molybdenum Alloy
Investigation on Effects of Zr Allotropic Transformation on Diffusion in the Fe-Zr System
Microstructure Stability of Multi-Materials Systems with Adaptive Microstructures
Modelling the Influence of Cooling Rate on the Precipitate Evolution in Al-Mg-Si (Cu) Alloys
Molecular Dynamics Simulations of Reaction, Diffusion and Segregation in Nanoscale Equiatomic Ni-Al Systems
Multi-Scale Modeling on Microstructures and Microstructure-Property Relations of High Temperature Materials for Fossil Energy Applications
Nucleation of second-phase near elastic defects in crystalline solids
Numerical Simulation of Carbon and Nitrogen Profiles Produced by Plasma Carbonitriding
Open Calphad - Software and Databases
Phase Field Simulations of Two Type 4 Boundaries in Quaternary Diffusion Couples
Phase Stability of NixMg1-xAl2O4 Spinel under Reducing Conditions and the Influence of Stabilizing Elements
Prediction of Weld Microstructure Using Thermodynamic and Kinetic Tools
Role of Different Heterogeneous Nucleation Sites on Precipitation of Alpha Platelets in the Beta Matrix of Titanium Alloys
Size Induced Transition from Partitioning to Non-Partitioning Local Equilibrium Kinetics in the Precipitation of Carbide Nano-Particles and Subsequent Formation of Transient Bimodal Particle Size Distribution
Surface Stress: A Materials Science Perspective
The Influence of Mass Transfer on the Rate of Interface Reaction under Non-Isothermal Conditions
Thermo-Kinetic Computer Simulation of Precipitation and Age-Hardening Effect in Al-Mg-Si Alloys with Arbitrary Heat Treatment
Thermodynamic Database Validation and the Role Of Ab Initio
Thermodynamic Stability and Al Diffusion Mechanism in Al5Fe2
Thermodynamics of Interfaces: From Willard Gibbs to John Cahn to Recent Developments
Tracer Diffusion Studies in Mg-Al-Zn

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