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Research Article

Perspective on descriptors of mechanical behaviour of cubic transition-metal carbides and nitrides

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Article: 2358205 | Received 20 Feb 2024, Accepted 10 May 2024, Published online: 31 May 2024
 

ABSTRACT

Cubic rocksalt structured transition-metal carbides, nitrides (TMC/Ns), and related alloys, are attractive for a wide variety of applications, notably as hard, wear-resistant materials. To-date, valence electron concentration (VEC) is used as a good indicator of stability and mechanical properties of these refractory compounds. In this perspective, we argue for the need of electronic descriptors beyond VEC to explain and predict the mechanical behaviour of the cubic TMC/Ns. As such, we point out that descriptors that highlight differences between constituents, along with semi-empirical models of mechanical properties, have been underused. Additionally, it appears promising to partition VEC into contribution to ionic, covalent, and metallic bonds and we suggest that such partition could provide more insights into predicting mechanical properties in the future.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

We acknowledge the support from the Air Force Office of Scientific Research (AFOSR, Dr. Ali Sayir) [grant numbers FA9550-18-1-0050 and FA9550-20-1-0184].

Notes on contributors

Hanna Kindlund

Hanna Kindlund is a Collegiate Assistant Professor in the department of Materials Science and Engineering at Virginia Polytechnic Institute and State University (Virginia Tech). Kindlund obtained her doctoral degree in materials science from Linköping University, Sweden, where she worked in the thin film physics group focusing on the growth and characterization of epitaxial pseudobinary transition-metal nitride thin films with the purpose of enhancing material’s toughness. She demonstrated that it is possible to design and develop tough ceramic coatings. As a postdoctoral researcher at Lund University, Sweden, she developed methods to engineer crystal phases in group 3-5 semiconductor core-shell nanowires. Kindlund has extensive experience with both physical vapor deposition (PVD) and chemical vapor deposition (CVD) techniques (e.g., magnetron sputter deposition and metalorganic vapor phase epitaxy - MOVPE) and with structural, compositional, and nanomechanical (e.g., nanoindentation and nano-wear) characterization techniques. Her research interests include the growth and characterization of advanced structural and multifunctional materials. Her recent contributions include nanomechanical studies of transition-metal carbide single-crystals, high-entropy transition-metal nitride thin films and nanostructures.

Theodora Ciobanu

Theodora Ciobanu conducted research for this project as an undergraduate student at University of Notre Dame. She was involved in other materials science projects through Research Experiences for Undergraduates (2021), completed a study-abroad semester at John Cabot University in Rome (2022), as well an internship for PwC in Boston (2023). She enjoyed extracurricular activities such as Mock Trial and Student International Business Council. Theodora completed her honors thesis and graduated from University of Notre Dame in May 2024, majoring in Economics and in Applied Mathematics.

Suneel Kodambaka

Suneel Kodambaka is a Professor in the Department of Materials Science and Engineering (MSE) at Virginia Tech (VT), where he also served as the department head of MSE for two years. Prior to joining VT in 2022, Suneel was a professor in the Department of Materials Science and Engineering and the Area Director for Structural Materials for master of science in Engineering Online Program at the University of California Los Angeles (UCLA). Suneel graduated with a bachelor of technology (B.Tech.,) from the Indian Institute of Technology, Madras, M.S., from Southern Illinois University at Carbondale (SIUC), and Ph.D. from the University of Illinois, Urbana-Champaign (UIUC). Suneel is a recipient of the 2010 Alumni Achievement award from the SIUC College of Engineering, 2009 AVS Thin Film Division's Paul Holloway Young Investigator Award, and 2008 Best Paper award from the IBM Materials Research Community. His research relies on in situ microscopy (SEM, TEM, LEEM, and STM) studies to develop fundamental understanding of the nucleation and growth kinetics and thermo- chemical and mechanical stabilities of crystalline solids. Suneel can be reached at [email protected].

Cristian V. Ciobanu

Cristian V. Ciobanu is a Professor in the Department of Mechanical Engineering and in the Materials Science Program at Colorado School of Mines. Prior to joining the School of Mines in 2004, he was a postdoctoral fellow in the Division of Engineering at Brown University (2001-2004). He holds degrees in Physics from University of Bucharest (B. Sc., 1995) and Ohio State University (M.S., 1998 and Ph.D., 2001). His research interests are in computational materials science and mechanics, specifically in structure-property relationships, nanoscale/nanomaterials problems, two-dimensional materials, materials for renewable energy applications, developments of evolutionary algorithms for computational materials design and optimization of atomic structures, self-organized nano and bio structures on crystal surfaces, among others. His research work in these areas has led to over 100 co-authored journal articles, two patents, and a book. In addition to his teaching and research, Dr. Ciobanu carries out significant professional service in various editorial capacities for several journals, as well as technical paper and proposal reviewer and session chair/organizer for certain professional conferences.