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Materials Genome III: CALPHAD Data Repositories and Beyond



Carelyn E. Campbell, Ursula R. Kattner, Zi-Kui Liu


Initially, the CALPHAD method was established as a tool for treating thermodynamics and phase equilibria of multicomponent systems. Since then the method has been successfully applied to diffusion mobilities in multicomponent systems, creating the foundation for simulation of diffusion processes in these systems. Recently, the CALPHAD method has been expanded to other phase-based properties, including molar volumes and bulk moduli, and has the potential to treat electrical and thermal conductivity and even two-phase properties, such as interfacial energies. Advances in the CALPHAD method frequently require already assessed systems to be re-assessed. Therefore, the next generation of CALPHAD requires data repositories so that when new models are developed or new experimental and computational information becomes available the relevant low-order (unary, binary, and ternary) systems can be re-assessed efficiently to develop the needed multicomponent descriptions. The present work outlines data and infrastructure needs for efficient CALPHAD assessments and updates, highlighting the requirement for data repositories with flexible data formats that can be accessed by a variety of tools and that can evolve as data needs change. Within these repositories, the data must be stored with the appropriate metadata to enable the evaluation of the confidence of the stored data.
Acta Materialia


CALPHAD, multicomponent alloys, thermodynamics, diffusion mobilities, molar volume, elastic properties, data repository


Campbell, C. , Kattner, U. and Liu, Z. (2014), Materials Genome III: CALPHAD Data Repositories and Beyond, Acta Materialia, [online], (Accessed June 18, 2024)


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Created April 29, 2014, Updated November 10, 2018