Atomic Simulations of the Structure, Composition and Properties of Interfacial and Line Defects in High Entropy Carbides.

While there have been great strides in predicting the phase stability of high entropy ceramics, most notably the entropic descriptors developed by Curtarolo and co-workers, much less is established regarding the microstructure of these complex materials. Using first principles methods and machine learning potentials, we have been characterizing the properties of grain boundaries and dislocations in high entropy carbides. Results of these studies will be discussed, including comparisons of predicted interfacial compositions to experimental imaging and mechanical property measurements, and relations between composition and “roughness” of stacking faults and dislocation dynamics.