First Principles

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Thermodynamics is the key component of materials science and engineering. The manifestation of thermodynamics is typically represented by phase diagrams, traditionally for binary and ternary systems. Consequently, the applications of thermodynamics have been rather limited in multicomponent engineering materials. Computational thermodynamics, based on the CALPHAD approach developed in the last few decades, has released the power of thermodynamics and enabled scientists and engineers to make phase stability calculations routinely for technologically important engineering materials. Within the similar time frame, first-principles quantum mechanics technique based on density functional theory has progressed significantly and demonstrated in many cases the accuracy of predicted thermodynamic properties comparable with experimental uncertainties.
(A citation from Zi-Kui Lu "First-Principles Calculations and CALPHAD Modeling of Thermodynamics", Journal of Phase Equilibria and Diffusion, Vol. 30, 2009).

Contents

Cyberinfrastructure support for Phase Equillibria (a.k.a. "first principles") task of ICME

ESPEI

Extensible, Self-Optimizing Phase Equilibrium Infrastructure for Magnesium Alloys (ESPEI) v.1.1 executable and the database is available from the ICME/SRCLID code repository. The distribution comes with the manual.

Web repository of ESPEI data

Under development.

In phase I, a Web interface to the existing ESPEI database will be created allowing for browsing and searching for the data.

Online ESPEI database

view the database

In phase II we will provide mechanisms for interactive updating the database. Before phase II is completed, two "escape" mechanisms for updating the database will be supported:

  1. New releases of the database (provided by MaterialInformatics, LCC) will be available for downloading
  2. User-provided data will be posted on this page

User-Provided Data

file name format Author
Zn.xls Excel Chris Wolverton
Mg-Al-Zn.xls Excel Chris Wolverton
Mg-Al-Zn_ESPEI-format.xls Excel Chris Wolverton

Instructions on how to upload a data file

Integration of ESPEI with the data repository

Under development.

Repository of diffusive and interfacial energies data

Waiting for the contributions. Please contact haupt@cavs.hpc.msstate.edu (Tomasz Haupt) for instructions.

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