Acceleration of Thermochimica Calculations in Bison
The performance of the open-source thermochemical software library Thermochimica has been enhanced by developing a re-initialization algorithm to make use of data from previous calculations to reduce the number of convergence steps in the Gibbs energy minimization procedure. This algorithm has been tested in the context of stand-alone Thermochimica calculations, and speedups in the range of 2x-3x achieved for cases with chemistries resembling those of irradiated nuclear fuels. Routines to make use of this re-initialization procedure have been implemented in Bison, in which each node uses the results of the previous calculation at that node as the initial conditions for the following Thermochimica call. Examples based on calculating the diffusion of oxygen in UO$$_2$$ LWR fuel in 1D and 3D have been tested, with speedups up to 7.38x demonstrated.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Nuclear Energy (NE)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1615992
- Report Number(s):
- ORNL/TM-2020/1473
- Country of Publication:
- United States
- Language:
- English
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