Joint NJIT Physics & Rutgers Physics Seminar

October 6th, Friday (*SPECIAL DAY*)

Theoretical Design of Light Element Superconductors and Other (Quantum) Materials

Prof. Eva Zurek

Univ. at Buffalo, State Univ. of New York, Buffalo

(Materials Phys., Host: Rutgers-Newark Physics Dept.)

SPECIAL ROOM at RUTGERS NEWARK CAMPUS(map)

Seminar: Smith 245 (Coffee: Smith 206)

SPECIAL TIME: 11:30 am - 12:30 pm (Coffee: 11-11:30am)

Advances in ab-initio crystal structure prediction algorithms, and machine learning have changed the way in which materials with desired properties can be predicted and designed. Herein, we report various developments made within the XtalOpt evolutionary algorithm for crystal structure prediction that can be used to search for metastable materials with desired features and properties. Moreover, we describe theoretical studies of various light-element based superconductors that are discovered using XtalOpt, or via high-throughput calculations on prototype structures known to be conducive towards superconductivity. Ternary hydride based superconductors are discussed, focusing on their potential stabilization at low pressures, effects of configurational entropy on their stability, and anharmonic effects on their superconducting properties. Moreover, we consider boron-carbon based superconducting materials, some of which are superhard. If time permits, we will show how extreme chemistry and new states of matter can emerge under pressure, focusing on the electride phase of sodium.