Combining thermodynamics with tensor completion techniques to enable multicomponent microstructure prediction

Multicomponent alloys show intricate microstructure evolution, providing materials engineers with a nearly inexhaustible variety of solutions to enhance material properties. Multicomponent microstructure evolution simulations are indispensable to exploit these opportunities. These simulations, however, require the handling of high-dimensional and prohibitively large data sets of thermodynamic quantities, of which the size grows exponentially with the number of elements in the alloy, making it virtually impossible to handle the effects of four or more elements. In this paper, we introduce the use of tensor completion for high-dimensional data sets in materials science as a general and elegant solution to this problem. We show that we can obtain an accurate representation of the composition dependence of high-dimensional thermodynamic quantities, and that the decomposed tensor representation can be evaluated very efficiently in microstructure simulations. This realization enables true multicomponent thermodynamic and microstructure modeling for alloy design. ispartof: Npj Computational Materials vol:6 issue:1 status: published