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The Virtual Kinetics of Materials Laboratory

By Alex Bartol1, R. Edwin García1, David R. Ely1, Jon Guyer2

1. Purdue University 2. National Institute of Standards and Technology

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

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Version 2.2 - published on 01 May 2015

doi:10.4231/D3B853J85 cite this

Open source: license | code unavaialble

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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

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Alexander Bartol and R. Edwin Garcia

Sponsored by

National Science Foundation cooperative agreement EEC-6043750 (2008-2009). Also partially supported by NSF DMR 0805022 (2009-2011), and NSF CMMI 0856491 (2011-2013).


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 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.


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; Jon Guyer (2015), "The Virtual Kinetics of Materials Laboratory," (DOI: 10.4231/D3B853J85).

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Tags, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.