The strongest and toughest predicted materials: Linear atomic chains without a Peierls instability

E Gao, Y Guo, Z Wang, SO Nielsen, RH Baughman - Matter, 2022 - cell.com
The strength and toughness of materials are important for applications. A linear atomic
chain, carbyne, has been previously predicted to have the highest strength and toughness …

Exploring the bounds on the Young's modulus and gravimetric Young's modulus

E Gao, X Yuan, SO Nielsen, RH Baughman - Physical Review Applied, 2022 - APS
The continuous discovery of ultrahigh-modulus materials has increased the record for the
Young's modulus and the gravimetric Young's modulus. However, the theoretical bounds on …

The Stiffest and Strongest Predicted Material: C2N Atomic Chains Approach the Theoretical Limits

E Gao, H Yang, Y Guo, SO Nielsen… - Advanced …, 2023 - Wiley Online Library
Though linear atomic chains exhibit extreme properties, it is presently unclear how these
properties can be maximized by the choice of elemental composition. Considering that …

Bond Force Constants and Bulk Modulus of Strongest Boron Nitride Fullerenes

JA Tapia, C Villanueva… - Advanced Theory …, 2024 - Wiley Online Library
For the first time, dedicated stretching bond force constant (kr), and bulk modulus (BB) of
small boron nitride fullerenes (BNFLs) or BxNx cages (x= 12, 16, 20, 24, and 36) are …

Strong stretching bond force constants and Young's moduli in boron nitride nanotubes

G Dominguez-Rodríguez, G Canto, C Cab… - Solid State …, 2025 - Elsevier
High values of stretching bond force constants (kr) and Young's moduli (Y) for boron nitride
nanotubes (BNNTs) and carbon nanotubes (CNTs) were determined and compared using …

Highly delocalised molecular orbitals in boron-, carbon-and nitrogen-based linear chains: A DFT study

AR Balakrishnan, S Vijayakumar - Molecular Physics, 2022 - Taylor & Francis
In the present work a comparison of the electronic structures of the Linear carbon chains
(LCC) with Boron linear chains (BnH2 and BnH4) and boron–nitrogen linear chains …

Stretching bond force constants comparisons between armchair boron nitride and carbon nanotubes

G Domínguez Rodríguez… - Fullerenes …, 2024 - Taylor & Francis
To compare the stretching bond force constants kr of boron nitride nanotubes (BNNTs) and
carbon nanotubes (CNTs) in armchair structures, using density functional theory (DFT), kr …

Allowable stretching bond force constants on carbon nanomaterials: A DFT study

J Medina, C Cab, ML Casais-Molina… - Diamond and Related …, 2022 - Elsevier
Determining and controlling the mechanical response of carbon nanomaterials under
different physical and chemical conditions is a crucial challenge for their implementation in …