Misfit dislocation networks in semi-coherent miscible phase boundaries: An example for U-Zr interfaces

EY Chen and R Dingreville and C Deo, COMPUTATIONAL MATERIALS SCIENCE, 154, 194-203 (2018).

DOI: 10.1016/j.commatsci.2018.07.065

Semi-coherent cube-on-cube miscible U-Zr interfaces were studied using molecular dynamics simulations. The misfit accommodation of such semi- coherent phase boundaries was characterized by a two-dimensional dislocation network model utilizing a combination of theoretical predictions and analysis of the atomic system. The dislocation networks were discussed for various stacking orientation of the adjoining phases in terms of the composition of the dislocation sets, the partitioning between edge and screw components and the associated residual elastic fields. These analyses showed that the patterning of the network of dislocations forming these phase boundaries results from the competition between a structurally-driven process (i.e., function of the lattice misfit) and a chemically-driven process (i.e., due to the miscibility between U and Zr).

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