Materials Science, Electrical Engineering and Physics Director,
Center for Autonomous Materials Design, Duke University
Date & Time: 10:00 - 11:30, Dec. 8th (Fri), 2023.
Place: 1st Conference Room, 1F, Main Bldg., Sengen site.
Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery
Materials Science, Electrical Engineering and Physics Director,
Center for Autonomous Materials Design, Duke University
Abstract:
The need for improved functionalities in extreme environments is fueling interest in high-entropy ceramics. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor, most innovation has been slowly driven by experimental means. Hence, advancement of the field is in need of more theoretical contributions. Here, we introduce DEED (Disordered Enthalpy-Entropy Descriptor), a descriptor that captures the balance between entropy gains and enthalpy costs, allowing the correct classification of functional synthesizability of multi-component ceramics, regardless of chemistry and structure. To make our calculations possible, we have developed a convolutional algorithm that drastically reduces computational resources. Moreover, DEED guided the experimental discovery of new single-phase high-entropy carbonitrides and borides. This work, integrated into the AFLOW computational ecosystem, provides an array of potential novel candidates, ripe for experimental discoveries.
People outside NIMS are also WELCOME to attend.
Please sign up via the link below by Dec. 4th !!
Please sign up via the link below by Dec. 4th !!
(Contact)
Planning Office of DXMag
E-mail: info-dxmag[at]nims.go.jp
E-mail: info-dxmag[at]nims.go.jp