ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Future data mining strategies

Date: 27.07.2014
Place: 5th Sino-German Symposium, Ruhr-Universität Bochum, Germany

Irina Roslyakova
Ingo Steinbach
Zi-Kui Liu, Department of Materials Science and Engineering, The Pennsylvania State University, University Park, USA
Ursula Kattner, Thermodynamics and Kinetics Group, National Institute of Standards and Technology, Gaithersburg, USA

The CALPHAD method is a powerful tool that initially has been developed for performing thermodynamics and phase equilibria of multicomponent system. Recently the CALPHAD technique is successfully applied to calculations of diffusion mobilities and other phase based properties. However, the method is currently lacking strategies and tools for straightforward implementation of the new models and new data to update databases [1]. Based on evolution and analysis of CALPHAD modelling and multicomponent database development, it is clear that data repositories and effective automation tools are needed for improving the efficiency of future modelling and assessments [2,3] Therefore, current data infrastructure needs and future data mining strategies for CALPHAD type calculations are discussed and presented in this work.


[1] C.E. Campbell, U.R. Kattner, Z.K. Liu, "The development of phase-based property data using the CALPHAD method and infrastructure needs", IMMI 2014, 3:12, doi:10.1186/2193-9772-3-12

[2] C.E. Campbell, U.R. Kattner, Z.K. Liu, "File and Data Repositories for Next Generation CALPHAD", Scr. Mater. Vol.70, 7-11 (2014)

[3] Shang S, Wang Y, Liu ZK (2010) ESPEI: Extensible, Self-optimizing Phase Equilibrium Infrastructure for Magnesium Alloys. In: Agnew SR, Neelameggham NR, Nyberg EA, Sillekens WH (eds) Magnesium Technology 2010. Seattle, WA, pp 617-622

Supporting information:

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