TY - GEN
T1 - Recent Development of Thermochimica for Simulations of Nuclear Materials
AU - Poschmann, Max
AU - Fitzpatrick, Bernard W.N.
AU - Simunovic, Srdjan
AU - Piro, Markus H.A.
N1 - Publisher Copyright:
© 2020, The Minerals, Metals & Materials Society.
PY - 2020
Y1 - 2020
N2 - The open-source equilibrium thermochemistry library Thermochimica has previously been employed to study uranium dioxide nuclear fuel for light-water reactor (LWR) applications. Recently, significant improvements to the efficiency and range of applications of Thermochimica have been made. We will discuss these advances and demonstrate applications of Thermochimica for LWRs and next-generation nuclear technologies, such as Molten Salt Reactors (MSRs). Calculations on popular molten salt fuel materials, such as FliNaK, FliBe, and fission product containing salts, have been enabled through the implementation of the quadruplet approximation to the modified quasichemical model in Thermochimica, which takes into account first- and second-nearest-neighbor short-range ordering contributions to the Gibbs energies of liquid solution phases. Coupling of Thermochimica to various other software packages, such as the Multi-physics Object-Oriented Simulation Environment (MOOSE) app Bison and Oak Ridge Isotope GENeration (ORIGEN), for nuclear fuel applications will also be demonstrated. Future work will include further software coupling, such as with Coolant-Boiling in Rod Arrays–Two Fluids (CTF) and the Virtual Environment for Reactor Applications (VERA).
AB - The open-source equilibrium thermochemistry library Thermochimica has previously been employed to study uranium dioxide nuclear fuel for light-water reactor (LWR) applications. Recently, significant improvements to the efficiency and range of applications of Thermochimica have been made. We will discuss these advances and demonstrate applications of Thermochimica for LWRs and next-generation nuclear technologies, such as Molten Salt Reactors (MSRs). Calculations on popular molten salt fuel materials, such as FliNaK, FliBe, and fission product containing salts, have been enabled through the implementation of the quadruplet approximation to the modified quasichemical model in Thermochimica, which takes into account first- and second-nearest-neighbor short-range ordering contributions to the Gibbs energies of liquid solution phases. Coupling of Thermochimica to various other software packages, such as the Multi-physics Object-Oriented Simulation Environment (MOOSE) app Bison and Oak Ridge Isotope GENeration (ORIGEN), for nuclear fuel applications will also be demonstrated. Future work will include further software coupling, such as with Coolant-Boiling in Rod Arrays–Two Fluids (CTF) and the Virtual Environment for Reactor Applications (VERA).
KW - Nuclear fuels
KW - Simulations
KW - Thermochemistry
UR - http://www.scopus.com/inward/record.url?scp=85081388460&partnerID=8YFLogxK
U2 - 10.1007/978-3-030-36296-6_94
DO - 10.1007/978-3-030-36296-6_94
M3 - Conference contribution
AN - SCOPUS:85081388460
SN - 9783030362959
T3 - Minerals, Metals and Materials Series
SP - 1003
EP - 1012
BT - TMS 2020 149th Annual Meeting and Exhibition Supplemental Proceedings
A2 - Peng, Zhiwei
A2 - Hwang, Jiann-Yang
A2 - Downey, Jerome
A2 - Gregurek, Dean
A2 - Zhao, Baojun
A2 - Yucel, Onuralp
A2 - Keskinkilic, Ender
A2 - Jiang, Tao
A2 - White, Jesse
A2 - Mahmoud, Morsi
PB - Springer
T2 - 149th Annual Meeting and Exhibition of the Minerals, Metals and Materials Society, TMS 2020
Y2 - 23 February 2020 through 27 February 2020
ER -