First-principles design of strong solids: Approaches and applications
In the design of strong solids, especially hard and superhard materials, this review article
attempts to critically cover an extended field of first-principles derived mechanical properties …
attempts to critically cover an extended field of first-principles derived mechanical properties …
Electro-optical properties of monolayer and bilayer boron-doped C3N: tunable electronic structure via strain engineering and electric field
In this work, the structural, electronic and optical properties of monolayer and bilayer of
boron doped C3N are investigated by means of density functional theory-based first …
boron doped C3N are investigated by means of density functional theory-based first …
Computational characterization of monolayer C3N: A two-dimensional nitrogen-graphene crystal
Carbon–nitrogen compounds have attracted enormous attention because of their unusual
physical properties and fascinating applications on various devices. Especially in two …
physical properties and fascinating applications on various devices. Especially in two …
Discovery of superhard materials via CALYPSO methodology
The study of superhard materials plays a critical role in modern industrial applications due to
their widespread applications as cutting tools, abrasives, exploitation drills, and coatings …
their widespread applications as cutting tools, abrasives, exploitation drills, and coatings …
The phase diagram and hardness of carbon nitrides
Novel superhard materials, especially those with superior thermal and chemical stability, are
needed to replace diamond. Carbon nitrides (CN), which are likely to possess these …
needed to replace diamond. Carbon nitrides (CN), which are likely to possess these …
Synthesis of Ultra-incompressible sp3-Hybridized Carbon Nitride with 1:1 Stoichiometry
The search of compounds with C x N y composition holds great promise for creating
materials which would rival diamond in hardness due to the very strong covalent C–N bond …
materials which would rival diamond in hardness due to the very strong covalent C–N bond …
Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties
Z Ma, Z Han, X Liu, X Yu, D Wang, Y Tian - Nanomaterials, 2016 - mdpi.com
Structural, mechanical, electronic properties, and stability of boron nitride (BN) in Pnma
structure were studied using first-principles calculations by Cambridge Serial Total Energy …
structure were studied using first-principles calculations by Cambridge Serial Total Energy …
Theoretical investigations of group IV alloys in the Lonsdaleite phase
Q Fan, C Chai, Q Wei, K Wong, Y Liu… - Journal of Materials …, 2018 - Springer
The structural, elastic, elastic anisotropic, thermodynamic and electronic properties of
Lonsdaleite C, Si and Ge and Lonsdaleite C–Si and Si–Ge alloys are investigated using …
Lonsdaleite C, Si and Ge and Lonsdaleite C–Si and Si–Ge alloys are investigated using …
Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN2 (TM = Ti, Zr, and Hf)
Motivated by recent successful synthesis of transition metal dinitride TiN2, the electronic
structure and mechanical properties of the discovered TiN2 and other two family members …
structure and mechanical properties of the discovered TiN2 and other two family members …
Superhard carbon-rich C–N compounds hidden in compression of the mixture of carbon black and tetracyanoethylene
The recent successful synthesis of Pnnm-CN structure inspired researchers to explore new
superhard 3D C–N compounds via a similar method, that is, high-pressure and high …
superhard 3D C–N compounds via a similar method, that is, high-pressure and high …