DISCOVERING NEW ATOMICALLY LAMINATED TRANSITION METAL BORIDES WITH DIVERSE PROPERTIES
Abstract
MAB phases are layered ternary or quaternary compounds, where M stands for a transition metal element, A indicates a group III-A or IV-A element, and B is boron. Their high melting points, hardness, electrical and thermal conductivities, inertness in many corrosive environments, and magnetic properties offer diverse applications, including wear-resistant coatings, cutting tools, thermal diffusion barriers, ohmic contacts, heterogeneous catalysis, high-temperature aerospace components, high-temperature electrodes, concentrated solar absorbers, permanent magnets, and primary battery electrodes. However, a large number of MAB compounds are still unexplored. In addition, the discovery of the new MAB structures and exploring their structure composition property relationships are still in their infancy. Therefore, a fundamental understanding of the physical properties of the known and predicted MAB phases is urgently needed. In this proposed research, we aim to discover new atomically laminated, ternary transition metal borides, and explore their stability, electronic structure, chemical bonding, magnetic, thermal, and mechanical properties. We will develop a deep fundamental understanding of the composition and crystal structure dependence of material properties of predicted MAB phases. These will be accomplished by employing state-of-the-art computational tools, including density functional theory, dynamical mean-field theory, machine learning, cluster expansion, and Monte Carlo methods. We will determine the optimal synthesis conditions for forming two-dimensional (2D) counterparts of MAB phases (known as MBenes). We will develop Machine Learning models to classify and predict the properties of the proposed structures. Our research will deepen our fundamental knowledge of MAB phases and 2D MBenes materials and open up a new frontier in material science.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 21, 2022
- Source ID
- FA95502110208XX0
Entities
People
- Deniz Cakir
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- University of North Dakota