Exploring the influence of external electric fields on the mechanical characteristics of zirconium disulfide nanosheets via density functional theory
The density functional theory is utilized to investigate elastic and plastic properties of
zirconium disulfide (ZrS 2) nanosheet subjected to a uniform external electric field up to 4 V …
zirconium disulfide (ZrS 2) nanosheet subjected to a uniform external electric field up to 4 V …
DFT Studies of the Photocatalytic Properties of MoS2-Doped Boron Nitride Nanotubes for Hydrogen Production
This study investigated the photocatalytic properties of MoS2-doped boron nitride nanotubes
(BNNTs) for overall water splitting using popular density functional theory (DFT) …
(BNNTs) for overall water splitting using popular density functional theory (DFT) …
Effect of atom vacancies on elastic and electronic properties of transversely isotropic boron nitride nanotubes: a comprehensive computational study
Molecular dynamics (MD) simulations were carried out with a three-body Tersoff potential
force field to predict the transversely isotropic elastic properties of pristine and defected …
force field to predict the transversely isotropic elastic properties of pristine and defected …
Enhancing the piezoelectric properties of boron nitride nanotubes through defect engineering
In this work, the piezoelectric coefficients of boron nitride nanotubes (BNNTs) containing
vacancies were predicted using molecular dynamics simulations (MDS) with a Tersoff …
vacancies were predicted using molecular dynamics simulations (MDS) with a Tersoff …
The effect of temperature and topological defects on fracture strength of grain boundaries in single-layer polycrystalline boron-nitride nanosheet
In this paper, molecular dynamic simulations are utilized to investigate the effect of
temperature and topological defects on the mechanical response and tensile strength of …
temperature and topological defects on the mechanical response and tensile strength of …
Adsorption of CO, CO2 and NO2 molecules on Li/Pt decorated C-57 nanostructures and effect of applied external electric field: A DFT study
M Asadpour, M Jafari - Chinese Journal of Physics, 2024 - Elsevier
The adsorption behavior of CO 2, NO 2, and CO gasses on C-57 carbon nanotubes is
presently being investigated in this work. Utilizing density functional theory (DFT) …
presently being investigated in this work. Utilizing density functional theory (DFT) …
Molecular dynamics simulation of transport of water/DMSO and water/acetone mixtures through boron nitride nanotube
The transport properties of fluids are significant quantities needed in engineering
application. In this research, transport of water/dimethyl sulfoxide (DMSO) and …
application. In this research, transport of water/dimethyl sulfoxide (DMSO) and …
Study of electronic and mechanical properties of single walled Carbon nanotube (SWCNT) via substitutional Boron do** in zigzag and armchair pattern
Herein, we have studied the electronic and mechanical properties of Boron (B) doped (6, 1)
SWCNT in zigzag and armchair pattern by using Density Functional Theory (DFT) and ab …
SWCNT in zigzag and armchair pattern by using Density Functional Theory (DFT) and ab …
Mechanical and strain-tunable electronic properties of the SnS monolayer
By means of first-principles calculations, the mechanical properties and the strain-
dependent electronic band structure of the orthorhombic SnS monolayer were investigated …
dependent electronic band structure of the orthorhombic SnS monolayer were investigated …
Elastic and transport properties of nanolayered crystalline Cu/amorphous Cu-Zr multilayers
C He, XL Wu, G Liu, WX Zhang - Materials & Design, 2016 - Elsevier
Elastic and transport properties of nanolayered crystalline Cu/amorphous Cu–Zr multilayers
with intrinsic layer thickness (0.5 nm) have been comprehensively investigated by First …
with intrinsic layer thickness (0.5 nm) have been comprehensively investigated by First …