The mechanism for the enhanced mechanical and piezoelectricity properties of La2O3 doped BaTiO3 ceramic coatings prepared by plasma spray

J Wang, Z Lu, Y Huang, L Zhou, Z Xing, H Wang… - Journal of Alloys and …, 2022 - Elsevier
Abstract Lanthanum oxide (La 2 O 3) doped Barium titanate (BaTiO 3) ceramic coatings
were obtained by plasma spray. The detail discussion was conducted on the characteristic …

Benzyl chloride and chlorobenzene adsorption studies on bismuthene nanosheet: A DFT study

JP Maria, V Nagarajan, R Chandiramouli - Journal of Inorganic and …, 2020 - Springer
We utilized two-dimensional (2D) monolayer bismuthene nanosheet (BiNS) as the sensing
material for detecting the hazardous vapor molecules benzyl chloride (BC) and …

Perceptions on the adsorption of COPD biomarker vapors on violet phosphorene nanosheet-A first-principles study

S Dharani, V Nagarajan, R Chandiramouli - Journal of Molecular Graphics …, 2019 - Elsevier
We systematically investigated the adsorption characteristics of chronic obstructive
pulmonary disease (COPD) biomarker volatiles on violet phosphorene with density …

Electronic, optical and elastic properties of cubic zirconia (c-ZrO2) under pressure: A DFT study

MA Nazir, T Mahmood, AA Zafar, N Akhtar… - Physica B: Condensed …, 2021 - Elsevier
The pressure induced theoretical investigations of electronic, optical and elastic constants of
cubic zirconia (c-ZrO 2) are estimated under the effect of hydrostatic pressure (0–40 GPa) by …

Solid− solid phase transition of tungsten induced by high pressure: A molecular dynamics simulation

X Deng, L Lin, Y Mo, K Dong, Z Tian, W Hu - Transactions of Nonferrous …, 2020 - Elsevier
The phase transition of tungsten (W) under high pressures was investigated with molecular
dynamics simulation. The structure was characterized in terms of the pair distribution …

Interaction properties of benzyl chloride and chlorobenzene on violet phosphorene sheets–a first-principles perception

R Bhuvaneswari, V Nagarajan… - … and Theoretical Chemistry, 2019 - Elsevier
In the present model, we aim to sense the availability of organic compounds, benzyl chloride
and chlorobenzene with the help of violet phosphorene (VP). In order to enunciate the …

Structural, mechanical, anisotropic and electronic properties of BC8 carbon under pressure

M Xing, X Li - Chemical Physics, 2023 - Elsevier
The structural, mechanical, mechanical anisotropy, electronic properties and X-ray
diffraction (XRD) pattern of BC8 carbon were investigated utilizing density functional theory …

Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation

V Nagarajan, K Padmashri… - … and Application of …, 2023 - doiserbia.nb.rs
The mechanical and electronic properties of NiCo2O4 crystal under high pressure are
explored based on the density functional theory method. The pressure in the range from 0 to …

DFT study on the interaction properties of V-series nerve agent molecules on novel bismuthene nanotubes

R Bhuvaneswari, JP Maria, V Nagarajan… - Journal of Inorganic and …, 2019 - Springer
We investigated the electronic properties of bismuthene nanotube (Bi-NT) with chirality of (7,
0) and employed it as a chief component for detection of V-series vapors. The ill-effects …

Blue phosphorene nanoribbon for detection of chloroform vapours–a first-principles study

S Saravanan, V Nagarajan, A Srivastava… - International Journal …, 2021 - Taylor & Francis
Using density functional theory (DFT) technique, we explored the interaction behaviour of
target chloroform (CHCl3) molecules on armchair blue phosphorene nanoribbon (ABPNR) …