Donald Brenner1,Sam Diagle1,Jon Hagelstein1,Belicia Castillo1,Simon Divilov2,Hagen Eckert2,Stefano Curtarolo2,Jon-Paul Maria3,Douglas Wolfe3,Eva Zurek4,Cormac Toher5,William Fahrenholtz6
North Carolina State University1,Duke University2,The Pennsylvania State University3,University at Buffalo, The State University of New York4,The University of Texas at Dallas5,Missouri University of Science and Technology6
Donald Brenner1,Sam Diagle1,Jon Hagelstein1,Belicia Castillo1,Simon Divilov2,Hagen Eckert2,Stefano Curtarolo2,Jon-Paul Maria3,Douglas Wolfe3,Eva Zurek4,Cormac Toher5,William Fahrenholtz6
North Carolina State University1,Duke University2,The Pennsylvania State University3,University at Buffalo, The State University of New York4,The University of Texas at Dallas5,Missouri University of Science and Technology6
It is well established in conventional alloys that stresses at grain boundaries, free surfaces, dislocations and related defects can attract solute atoms and in some cases induce ordering. In high-entropy ceramics, configurational entropy makes a relatively large contribution to the free energy (and hence stability) compared to ceramics with fewer components. Using first principles calculations and analytic modeling, we have been exploring whether interfaces and defects in high-entropy carbides induce similar chemical ordering, and if this ordering changes the interfacial stability and mechanical properties. Of particular interest are energies to form twins, whether ordering around dislocations increases (or decreases) the barrier for motion, and the effects of ordering on grain boundary energy, decohesion, and inter- versus trans-granular fracture.