|About this Abstract
||Materials Science & Technology 2019
||Ceramics and Glasses Simulations and Machine Learning
||The Stability, Structure and Properties of the Zeta Phase in the Transition Metal Carbides
||Christopher R. Weinberger, Hang Yu, Xiao-Xiang Yu, Gregory Thompson
|On-Site Speaker (Planned)
||Christopher R. Weinberger
The stability, crystal structure and composition of the zeta phase in the transition metal carbides has been and outstanding one for over 40 years. Its stability, composition and exact crystal structure are still unknown despite numerous experimental studies. In this talk, we re-examine the stability of this phase using density functional theory and different search methods to locate zeta phase in the transition metal carbides. Both evolutionary algorithms and enumerative searches are used to find the lowest energy structure. Our results show that the zeta phase is unequivocally stable at low temperatures and exists at a defined composite of M3C2 (MC0.67). Further analysis of the structure provide significant insight into its reported unique properties, which include high fracture toughness.