Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials
AL Ivanovskii - Progress in Materials Science, 2012 - Elsevier
The appreciable progress has been achieved currently in the development of design
principles, synthesis, investigations and predictions of various groups of ultra …
principles, synthesis, investigations and predictions of various groups of ultra …
Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides
K Balasubramanian, SV Khare, D Gall - Acta Materialia, 2018 - Elsevier
First-principles calculations are employed to determine the mechanical properties of rock-
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …
Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design
Y Abghoui, AL Garden, VF Hlynsson… - Physical Chemistry …, 2015 - pubs.rsc.org
Commercial design of a sustainable route for on-site production of ammonia represents a
potential economic and environmental breakthrough. In an analogous process to the …
potential economic and environmental breakthrough. In an analogous process to the …
Challenges and opportunities for nitrogen reduction to ammonia on transitional metal nitrides via Mars-van Krevelen mechanism
Ammonia (NH 3) has a myriad of applications ranging from fertilizers to value-added
chemicals and fuels. More energy-efficient and environmentally friendly approaches are …
chemicals and fuels. More energy-efficient and environmentally friendly approaches are …
Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides
Most commonly known hard transition-metal nitrides crystallize in rocksalt structure (B1). The
discovery of ultraincompressible pyrite-type PtN 2 10 years ago has raised a question about …
discovery of ultraincompressible pyrite-type PtN 2 10 years ago has raised a question about …
Computational predictions of catalytic activity of zincblende (110) surfaces of metal nitrides for electrochemical ammonia synthesis
Y Abghoui, E Skúlason - The Journal of Physical Chemistry C, 2017 - ACS Publications
Here we present comprehensive results of theoretical analyses conducted with density
functional theory on the (110) texture orientations of the zincblende structures of 23 …
functional theory on the (110) texture orientations of the zincblende structures of 23 …
High‐Pressure Synthesis of a Nitrogen‐Rich Inclusion Compound ReN8⋅x N2 with Conjugated Polymeric Nitrogen Chains
A nitrogen‐rich compound, ReN8⋅ x N2, was synthesized by a direct reaction between
rhenium and nitrogen at high pressure and high temperature in a laser‐heated diamond …
rhenium and nitrogen at high pressure and high temperature in a laser‐heated diamond …
Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles …
We report systematic results from ab initio calculations with density functional theory on
three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d …
three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d …
Stabilization of polynitrogen anions in tantalum–nitrogen compounds at high pressure
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 …
high‐energy‐density materials (HEDM), but because of the intrinsic instability of these …
Insights of electronic structures, mechanical properties and thermal conductivities of TM5SiB2 (TM=V, Nb, and Ta) MAB phases
B Li, Y Duan, L Shen, M Peng, H Qi - Philosophical Magazine, 2022 - Taylor & Francis
The electronic, elastic, and thermal properties of TM5SiB2 (TM= V, Nb, and Ta) MAB phases
are calculated herein using first-principles calculations. The obtained electronic structures …
are calculated herein using first-principles calculations. The obtained electronic structures …