The Virtual Kinetics of Materials Laboratory

By Alex Bartol1; R. Edwin García1; David R. Ely1

1. Purdue University

web interface to develop, modify, and execute FiPy, Gibbs, and other python-based applications

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Archive Version 2.1
Published on 19 Mar 2012
Latest version: 2.2. All versions

doi:10.4231/D34B2X430 cite this

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Abstract

The Virtual Kinetics of Materials Laboratory (VKML) is a web environment to develop microstructural evolution models by using FiPy, a powerful set of python-based libraries to write Partial Differential Equations. A basic set of examples is provided to simulate: a) the electrochemical transport kinetics of rechargeable lithium-ion batteries; b) simple diffusion and spinodal decomposition problems; c) Symbolic Thermodynamics using the Gibbs infrastructure; and d) basic examples to learn how to write a program with a simple GUI. Each example can be readily edited, debugged, and run online. The developed interface also provides a TKInter-based GUI, which enables the user to rapidly prototype flexible interfaces with sliders, menus, and buttons. Other (static) VKML modules are: VKML : Dendritic Growth VKML : Polycrystalline Growth and Coarsening VKML : Spinodal Decomposition VKML : Spinodal Decomposition 3D Gibbs: Symbolic Computation of Materials Thermodynamics

Powered by

FiPy http://www.ctcms.nist.gov/fipy/

Written in Python www.python.org

Credits

Alexander Bartol and R. Edwin Garcia

Sponsored by

National Science Foundation cooperative agreement EEC-6043750 (2008-2009). Also partially supported by NSF DMR 0805022 (2009-2010), and NSF CMMI 0856491(2010-2013).

References

Wheeler, Daniel, Jonathan E. Guyer, and James A. Warren. FiPy : User's Guide. 12 Feb. 2007. National Institute of Standards and Technology.

James A. Warren, Ryo Kobayashi, Alexander E. Lobkovsky, and W. Craig Carter, “Extending Phase Field Models of Solidification to Polycrystalline Materials”. Acta Materialia, 51(20), (2003) 6035–6058, URL http://dx.doi.org/10.1016/S1359-6454(03)00388-4. 43, 112, 115

Cahn J.W. On spinodal decomposition. Acta Metall 1961;9: 795–801.

Cahn JW, Hilliard JE. Free energy of a nonuniform system. I. Interfacial free energy. J Chem Phys 1958;28:258–67.

Cahn JW. Free energy of a nonuniform system. II. Thermodynamic basis. J Chem Phys 1959;30:1121–4.

Publications

T. Cool,* A. Bartol,* M. Kasenga,* K. Modi, and R. E. García. "Gibbs: Symbolic Computation of Thermodynamic Properties and Phase Equilibria." CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry. (34) 393-404, 2010. DOI:10.1016/j.calphad.2010.07.005

Cite this work

Researchers should cite this work as follows:

  • Alex Bartol, R. Edwin García, David R. Ely (2015), "The Virtual Kinetics of Materials Laboratory," https://nanohub.org/resources/vkmllive. (DOI: 10.4231/D34B2X430).

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Tags

  1. batteries
  2. battery modeling and simulation
  3. computational materials science
  4. diffusion
  5. lithium ion batteries
  6. NCN Group - Batteries
  7. NCN Group - Materials Science
  8. phase diagrams
  9. phase field method
  10. rechargeable batteries
  11. thermodynamics