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Matter Modeling
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Brandon Bocklund's user avatar
Brandon Bocklund's user avatar
Brandon Bocklund
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Core developer for pycalphad, an MIT-licensed Python-based CALPHAD calculation library, and lead developer of ESPEI, an application for CALPHAD database development and uncertainty quantification that uses pycalphad. Ph.D. at Penn State, advised by Zi-Kui Liu.

Currently a postdoctoral researcher at Lawrence Livermore National Lab. All content posted on StackExchange is my own and does not represent the views of LLNL.

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answer
14
How can we calculate the Gibbs free energy from first principles?
Jul 28, 2021
answer
9
How would you report the lattice parameters of an alloy, modelled using a supercell
Aug 16, 2020
answer
9
Non-Convergence of the XC functional in the sense of a Taylor series
Oct 21, 2021
answer
8
Pycalphad "Failed while parsing" Yttrium from light alloys database
May 29, 2021
answer
8
Functional derivative of energy with respect to density
Sep 2, 2021
answer
8
Pycalphad most efficient way to gather equilibirum phase data for set of alloy compositions?
Jun 1, 2021
answer
7
FireWorks for Workflow management or TensorFlow
Sep 11, 2021
answer
6
Is it possible to analytically solve for a particular phase region of a CALPHAD database? (instead of guessing and checking)
Apr 23, 2021
answer
6
Thermo-Calc: how to suspend specific composition sets?
Jul 21, 2021
answer
6
How can we make a mechanically unstable cubic system, stable
May 31, 2021