High Entropy Ceramics as an Emerging Class of Material: Insights from Theory and Computation.

Date and Time: 
Fri, 10/18/2019 - 2:30pm
Speaker: 
Donald W. Brenner
Affiliation: 
Kobe Steel Distinguished Professor and Department Head Department of Materials Science and Engineering, North Carolina State University
Location: 

B185

Abstract: 

High entropy ceramics are an emerging class of material which, like their metal alloy counterparts, are defined by containing multiple species (typically four or more) in roughly equi-molar proportions on a crystal lattice. These materials are unique within the broader classification of high entropy alloys in that they can have multiple sublattices. High entropy carbides, nitrides and oxides, for example, are in a rock salt structure containing an fcc sublattice of C, N or O atoms, respectively, with a second fcc sublattice containing a random population of cations.  After a brief introduction to these materials, this talk will focus on our first principles and molecular modeling studies of their structure, bonding, thermal-mechanical and opto-electronic properties.  For high entropy oxides, the talk will include how charge compensation leads to their ability to accommodate a variety of aliovalent elements with different ionic radii, how charge transfer is manifest in phonon thermal transport, and how a unique Jahn-Teller distortion arising from the random placement of Cu on the cation sublattice can influence their optical adsorption and lattice constants. For the high entropy carbides, our calculations suggest that a number of properties such as structure, binding energy and bulk modulus can be well approximated by averages of the binary constituent structures, and that their vacancy formation energies are bounded by those of their constituent structures. Predicted properties of high-entropy di-borides will also be discussed.

Biography: 

Bio: Prof. Brenner received his B.S. from the State University of New York in 1982, and his Ph.D. from Penn. State University in 1987, both in Chemistry. He then joined the research staff of the U.S. Naval Research Laboratory as a member of the Theoretical Chemistry Section. In 1994 Brenner joined the faculty at NC State, where he is currently a Kobe Steel Distinguished Professor and Department Head in the Department of Materials Science and Engineering. His research focuses on the development and use of atomic, multi-scale and statistical modeling methods for the virtual design, development and characterization of advanced materials. His awards include the 2002 Feynman Prize for advances in nanotechnology, the 2013 Alcoa Foundation Distinguished Engineering Achievement Award, and the 2016 Alexander Quarles Holladay Medal for Excellence.