High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME

Richard A. Otis, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

One foundational component of the integrated computational materials engineering (ICME) and Materials Genome Initiative is the computational thermodynamics based on the calculation of phase diagrams (CALPHAD) method. The CALPHAD method pioneered by Kaufman has enabled the development of thermodynamic, atomic mobility, and molar volume databases of individual phases in the full space of temperature, composition, and sometimes pressure for technologically important multicomponent engineering materials, along with sophisticated computational tools for using the databases. In this article, our recent efforts will be presented in terms of developing new computational tools for high-throughput modeling and uncertainty quantification based on high-throughput, first-principles calculations and the CALPHAD method along with their potential propagations to downstream ICME modeling and simulations.

Original languageEnglish (US)
Pages (from-to)886-892
Number of pages7
JournalJOM
Volume69
Issue number5
DOIs
StatePublished - May 1 2017

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)

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