A5050672784- Microstructure and mechanical properties
- High-Velocity Impact and Material Behavior
- 2D Materials and Applications
- Energetic Materials and Combustion
- High-pressure geophysics and materials
- MXene and MAX Phase Materials
- Aluminum Alloys Composites Properties
- Ion-surface interactions and analysis
- Metal and Thin Film Mechanics
- Carbon Nanotubes in Composites
- Graphene research and applications
- Surface Treatment and Residual Stress
- Advancements in Battery Materials
- Boron and Carbon Nanomaterials Research
- nanoparticles nucleation surface interactions
- Advanced ceramic materials synthesis
- Semiconductor materials and interfaces
- Advanced MEMS and NEMS Technologies
- High-Temperature Coating Behaviors
- Advanced Materials Characterization Techniques
- Machine Learning in Materials Science
- Diamond and Carbon-based Materials Research
- Integrated Circuits and Semiconductor Failure Analysis
- Catalytic Processes in Materials Science
- Laser-induced spectroscopy and plasma
Indian Institute of Technology Dhanbad
2025
University of Connecticut
2015-2024
London Rebuilding Society
2015
North Carolina State University
2009-2012
University of Mississippi
2009
University of Virginia
2002-2009
McCormick (United States)
2007-2009
Triangle
2009
Two-dimensional titanium carbide MXenes, Ti3C2Tx, possess high surface area coupled with metallic conductivity and potential for functionalization. These properties make them especially attractive the highly sensitive room-temperature electrochemical detection of gas analytes. However, these extraordinary materials have not been thoroughly investigated volatile organic compounds (VOCs), many which hold relevance disease diagnostics environmental protection. Furthermore, insufficient...
One of the most fascinating properties molybdenum disulfide (MoS2) is its ability to be subjected large amounts strain without experiencing degradation. The potential MoS2 mono- and few-layers in electronics, optoelectronics, flexible devices requires fundamental understanding their as a function strain. While previous reports have studied mechanically exfoliated flakes, tensile experiments on chemical vapor deposition (CVD)-grown few-layered not been examined hitherto, although CVD state...
The dynamic evolution and interaction of defects under the conditions shock loading in single crystal nanocrystalline Cu are investigated using a series large-scale molecular dynamics simulations for an impact velocity 1 km/s. Four stages defect identified during that result deformation failure. These correspond to: initial compression (I); propagation wave (II); reflected tensile (III); nucleation, growth, coalescence voids (IV). effect microstructure on densities these four is...
Electrocatalysis of water is a scalable and easily available source the production hydrogen (H2), future energy carrier. This drive for clean inspired us to develop an inexpensive, readily producible, highly active, stable catalyst replace current state art platinum catalysts. Building on promising evolution reaction (HER) activity many pyrites, their structural tuning by different metals nonmetals has been found be effective in several instances. We present here one such effort partial...
Abstract Titanium alloys find extensive use in the aerospace and biomedical industries due to a unique combination of strength, density, corrosion resistance. Decades mostly experimental research has led large body knowledge processing-microstructure-properties linkages. But much existing understanding point defects that play significant role mechanical properties titanium is based on semi-empirical rules. In this work, we present results detailed self-consistent first-principles study was...
The micromechanisms related to ductile failure during dynamic loading of nanocrystalline Cu are investigated in a series large-scale molecular-dynamics (MD) simulations. Void nucleation, growth, and coalescence studied for system with an average grain size 6 nm under conditions uniaxial tensile strain triaxial at rate ${10}^{8}\text{ }{\text{s}}^{\ensuremath{-}1}$. MD simulations deformation the stress show random nucleation voids boundaries and/or triple point junctions. initial shape is...
The micromechanisms related to ductile failure during dynamic loading of nanocrystalline Cu are investigated in a series large-scale molecular dynamics simulations. Void nucleation, growth, and coalescence is studied for system with an average grain size 6 nm under conditions impact shock piston velocities 250, 500, 750, 1000 m/s compared that observed single crystal copper. Higher result higher strain rates values spall strengths the metal as well nucleation larger number voids smaller...
The spontaneous polarization of the ferroelectric polyvinylidene fluoride PVDF (–CH<sub>2</sub>–CF<sub>2</sub>–)<sub>n</sub> with trifluoroethylene TrFE (–CHF–CF<sub>2</sub>–)<sub>n</sub> copolymer, poly(VDF-<italic>co</italic>-TrFE), as a function content. These results were obtained using molecular dynamics simulations.
Large scale molecular dynamics (MD) simulations are carried out to investigate the wave propagation and failure behavior of single crystal Mg under shock loading conditions. The embedded atom method interatomic potential, used model systems, is first validated by comparing predicted Hugoniot with that observed using experiments. effect orientation on system along [0001] direction (c-axis) [101¯0] a piston velocity 1500 m/s. spall strength (peak tensile pressure prior failure) be higher for...
Understanding the effect of grain boundaries (GBs) on deformation and spall behavior is critical to designing materials with tailored failure responses under dynamic loading. This understanding hampered by lack in situ imaging capability optimum spatial temporal resolution during experiments, as well scarcity a systematic data set that correlates boundary structure failure, especially BCC metals. To fill this gap current understanding, molecular dynamics simulations are performed 74...
Abstract A critical challenge in the predictive capability of materials deformation behavior under extreme environments is availability computational methods to model microstructural evolution at mesoscale. The recently-developed quasi-coarse-grained dynamics (QCGD) method mesoscale demonstrated for phenomenon supersonic impact 20 µm sized Al particles on an substrate various velocities and over time length scales relevant cold spray deposition. QCGD simulations are able kinetics related...
Abstract Molecular dynamics (MD) simulations are carried out to investigate the effects of type and spacing FCC/BCC interfaces on deformation spall behavior. The using model Cu/Ta multilayers with six different types interfaces. results suggest that interface can significantly affect structure intensity incoming shock wave, change activated slip systems, alter dislocation twinning behavior, where how voids nucleated during spallation resulting strength. Moreover, above aspects affected by...
The strain dependence of the electronic properties bilayer sheets 2H-MoS2 is studied using ab initio simulations based on density functional theory. An indirect band gap for MoS2 observed all variations along basal plane. Several transitions are various strains structure. variation and carrier effective masses holes electrons structure under conditions uniaxial strain, biaxial as well stress investigated.
AbstractA computationally efficient modelling method called quasi-coarse-grained dynamics (QCGD) is developed to expand the capabilities of molecular (MD) simulations model behaviour metallic materials at mesoscales. This mesoscale based on solving equations motion for a chosen set representative atoms from an atomistic microstructure and using scaling relationships atomic-scale interatomic potentials in MD define interactions between atoms. The retain degrees freedom therefore energetics as...
A hybrid atomistic-continuum method comprising molecular dynamics combined with a two-temperature model (MD-TTM) is used to investigate the ultra-fast laser shock compression and spallation behavior of pure Al films. The material interaction, as predicted using MD-TTM models, suggests melting followed by creation compressive wave that travels through metal reflections interactions initiate failure. simulations influence parameters varying fluence values from 0.5 13 kJ/m2 duration 150 fs for...
High-temperature oxidation mechanisms of metallic nanoparticles have been extensively investigated; however, it is challenging to determine whether the kinetic modeling applicable at nanoscale and how differences in nanoparticle size influence mechanisms. In this work, we study thermal pristine Ni ranging from 4 50 nm 1 bar 1%O2/N2 600 °C using situ gas-cell environmental transmission electron microscopy. Real-space videos revealed an unexpected surface refacetting before a strong...