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Title: On discretely entropy conservative and entropy stable discontinuous Galerkin methods
Authors:
Award ID(s):
1712639 1719818
Publication Date:
NSF-PAR ID:
10058381
Journal Name:
Journal of Computational Physics
Volume:
362
Issue:
C
Page Range or eLocation-ID:
346 to 374
ISSN:
0021-9991
Sponsoring Org:
National Science Foundation
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  1. The cluster expansion formalism for alloys is used to construct surrogate models for three refractory high-entropy alloys (NbTiVZr, HfNbTaTiZr, and AlHfNbTaTiZr). These cluster expansion models are then used along with Monte Carlo methods and thermodynamic integration to calculate the configurational entropy of these refractory high-entropy alloys as a function of temperature. Many solid solution alloy design guidelines are based on the ideal entropy of mixing, which increases monotonically with N, the number of elements in the alloy. However, our results show that at low temperatures, the configurational entropy of these materials is largely independent of N, and the assumption described above only holds in the high-temperature limit. This suggests that alloy design guidelines based on the ideal entropy of mixing require further examination.