Transition metal nitrides, carbides and borides have a high potential for industrial applications as they not only have a high melting point but are generally harder and less …
S Wang, H Ge, S Sun, J Zhang, F Liu… - Journal of the …, 2015 - ACS Publications
Nitrogen-rich transition-metal nitrides hold great promise to be the next-generation catalysts for clean and renewable energy applications. However, incorporation of nitrogen into the …
First principle calculations of point defect formation energies in group 3–6 transition metal (Me) nitrides MeN x are employed to explain the thermodynamic reasons for the large …
S Wang, X Yu, Z Lin, R Zhang, D He, J Qin… - Chemistry of …, 2012 - ACS Publications
Among transition metal nitrides, tungsten nitrides possess unique and/or superior chemical, mechanical, and thermal properties. Preparation of these nitrides, however, is challenging …
Using density functional theory, we show that the long-believed transition-metal tetraborides (TB 4) of tungsten and molybdenum are in fact triborides (TB 3). This finding is supported by …
The stabilization of nitrogen‐rich phases presents a significant chemical challenge due to the inherent stability of the dinitrogen molecule. This stabilization can be achieved by …
S Wang, D Antonio, X Yu, J Zhang, AL Cornelius… - Scientific reports, 2015 - nature.com
Transition–metal (TM) nitrides are a class of compounds with a wide range of properties and applications. Hard superconducting nitrides are of particular interest for electronic …
M Bykov, E Bykova, AV Ponomareva… - Angewandte Chemie …, 2021 - Wiley Online Library
The synthesis of polynitrogen compounds is of great importance due to their potential as high‐energy‐density materials (HEDM), but because of the intrinsic instability of these …
ZTY Liu, X Zhou, D Gall, SV Khare - Computational materials science, 2014 - Elsevier
We have performed ab initio calculations on 29 nitride phases of transition metals from the 3d, 4d and 5d rows, in NbO structure. We calculated cohesive energy, lattice constant and …