Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

R Kumar, A Parashar - Wiley Interdisciplinary Reviews …, 2023 - Wiley Online Library
Hydrogel is a three‐dimensional cross‐linked hydrophilic network that can imbibe a large
amount of water inside its structure (up to 99% of its dry weight). Due to their unique …

Classical molecular dynamics simulations of the deformation of metals under uniaxial monotonic loading: A review

A Kedharnath, R Kapoor, A Sarkar - Computers & Structures, 2021 - Elsevier
Nanoscale features present in structural and functional materials affect their macroscopic
properties and hence have been extensively studied. As experimental investigations of …

Effect of lattice distortion and grain size on the crack tip behaviour in Co-Cr-Cu-Fe-Ni under mode-I and mode-II loading

SK Singh, A Parashar - Engineering Fracture Mechanics, 2022 - Elsevier
In this article, molecular dynamics (MD) based simulations were performed to study the
crack tip behaviour in single and polycrystalline configurations of five elemental (Co-Cr-Cu …

Evolution of dislocations and grain boundaries during multi-axial forging of tantalum

A Kedharnath, R Kapoor, A Sarkar - … Journal of Refractory Metals and Hard …, 2023 - Elsevier
Presented here is the evolution of microstructure of Ta during multi-axial forging, with a
specific understanding of how grain boundary movement and their interaction occurs during …

Shock resistance capability of multi-principal elemental alloys as a function of lattice distortion and grain size

SK Singh, A Parashar - Journal of Applied Physics, 2022 - pubs.aip.org
This article aims to study the shock resistance capability of multi-element alloys. In this study,
we utilized nonequilibrium molecular dynamics-based simulations with an embedded atom …

Effects of intergranular hydride precipitation on the mechanical behavior of bicrystalline zirconium: a molecular dynamics-based study

S Patil, A Parashar - Mechanics of Materials, 2024 - Elsevier
This article investigated the impact of intergranular hydride precipitation on the mechanical
behavior of zirconium (Zr) bi-crystals using molecular dynamics (MD)-based simulations …

The tensile behaviour of non-equi-atomic configurations of multiple elemental alloys: Molecular dynamics based study

L Kumar, SP Harsha, A Gupta, A Parashar - Physica B: Condensed Matter, 2025 - Elsevier
This article aims to study the effect of lattice distortion on the mechanical behavior of equi-
atomic and non-equi-atomic configurations of high entropy alloys. Molecular dynamics …

Mechanical behavior of zirconium hydride phases: insights from molecular dynamics based simulations

S Patil, A Parashar - Journal of Physics D: Applied Physics, 2024 - iopscience.iop.org
This article aims to study the mechanical behavior of zirconium hydride phases, including γ-
ZrH, δ-ZrH 1.5, and epsilon-ZrH 2. Atomistic simulations were performed to analyze the uni …

Effects of γ/γ lamellar interfaces on translamellar crack propagation in TiAl alloys

R Fu, Z Rui, R Feng, Y Dong, X Lv - Journal of Alloys and Compounds, 2022 - Elsevier
Lamellar interfaces and their structures play a significant role in the fracture behavior of fully
lamellar (FL) TiAl alloys. However, the effects of different lamellar interfaces on crack tip …

Interaction between collision cascades and nanocrack in hcp zirconium by molecular dynamics simulations

H Wang, C Qin, Y Zhou, X Mi, Y Wang, J Kang… - Computational Materials …, 2022 - Elsevier
In this work, molecular dynamics simulations are performed to investigate the interaction
between the collision cascades and nanocrack in hcp zirconium. When the thermal spike …