Measurement modulus of elasticity related to the atomic density of planes in unit cell of crystal lattices

M Rabiei, A Palevicius, A Dashti, S Nasiri, A Monshi… - Materials, 2020 - mdpi.com
Young's modulus (E) is one of the most important parameters in the mechanical properties of
solid materials. Young's modulus is proportional to the stress and strain values. There are …

[HTML][HTML] Pressure dependence of structural, elastic, electronic, thermodynamic, and optical properties of van der Waals-type NaSn2P2 pnictide superconductor …

F Parvin, SH Naqib - Results in Physics, 2021 - Elsevier
NaSn 2 P 2 is a recently discovered superconducting system belonging to a particular class
of materials with van der Waals (vdW) structure. There is enormous interest in vdW …

Interaction studies of kidney biomarker volatiles on black phosphorene nanoring: A first-principles investigation

PC Sruthy, V Nagarajan, R Chandiramouli - Journal of Molecular Graphics …, 2020 - Elsevier
We report the electronic properties of black phosphorene nanoring (BPN) and adsorption
behavior of chronic kidney disease biomarker vapors on BPN. The designed BPN is stable …

Novel ε-phosphorene nanosheet device for the detection of tear gas molecules–a first-principles research

R Bhuvaneswari, JP Maria, V Nagarajan… - Chemical Physics …, 2020 - Elsevier
The non-equilibrium Green's function (NEGF) and density functional theory (DFT) are
applied to scrutinize the capability of ε-phosphorene nanosheet based device to detect the …

First-principles calculations on mechanical and electronic properties of C72 nanocage under high pressure

P Arjun, V Nagarajan, R Chandiramouli - Materials Today Communications, 2024 - Elsevier
We report the mechanical and electronic attributes of C72 nanocage under uniaxial
pressure, within the range from 0 to 60 GPa. We explored the mechanical properties based …

Surface adsorption studies of benzyl bromide and bromobenzyl cyanide vapours on black phosphorene nanosheets–a first-principles perception

J Princy Maria, R Bhuvaneswari, V Nagarajan… - Molecular …, 2020 - Taylor & Francis
In this research, two-dimensional material, black-phosphorene nanosheets (Black-PNS)
have been deployed as a sensing substrate for detecting two tear gas molecules, namely …

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

R Sabitha, V Nagarajan, R Chandiramouli - ChemistrySelect, 2020 - Wiley Online Library
We investigated the electronic properties and the structural firmness of δ‐phosphorene
nanosheet (δ‐P) based on density functional theory. δ‐P shows semiconductor nature with a …

[HTML][HTML] Determination of elasto-plastic properties of semiconducting Hg1-xCdxSe using nanoindentation

Z Zhang, W Pan, M Martyniuk, S Ma, L Faraone… - Infrared Physics & …, 2024 - Elsevier
The nanoindentation technique has been applied to study the elasto-plastic properties and
characteristics of Hg 1-x Cd x Se grown on GaSb (2 1 1) B substrates with molecular beam …

Expedition on surface adsorption of N-nitrosodiethylamine from rubber fumes on blue phosphorene sheets–a first-principles insight

R Bhuvaneswari, V Nagarajan… - Molecular Physics, 2020 - Taylor & Francis
In recent days, humans are easily exposed to many work-related health issues. N-
nitrosodiethylamine (NDE), which is considered to be a harmful carcinogenic agent released …

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 …