A5060135475- Microstructure and mechanical properties
- Aluminum Alloys Composites Properties
- Aluminum Alloy Microstructure Properties
- Fusion materials and technologies
- Metal and Thin Film Mechanics
- High Temperature Alloys and Creep
- Nuclear Materials and Properties
- nanoparticles nucleation surface interactions
- Hydrogen embrittlement and corrosion behaviors in metals
- Microstructure and Mechanical Properties of Steels
- Force Microscopy Techniques and Applications
- Machine Learning in Materials Science
- Advanced materials and composites
- MXene and MAX Phase Materials
- High-Velocity Impact and Material Behavior
- X-ray Diffraction in Crystallography
- Advanced ceramic materials synthesis
- Elasticity and Material Modeling
- 2D Materials and Applications
- High-pressure geophysics and materials
- Energetic Materials and Combustion
- High Entropy Alloys Studies
- High-Temperature Coating Behaviors
- Glass properties and applications
- Solidification and crystal growth phenomena
University of Florida
2016-2025
Nanjing University of Science and Technology
2022
University of Arkansas at Fayetteville
2007-2020
Georgia Institute of Technology
2003-2006
Electron and x-ray diffraction are well-established experimental methods used to explore the atomic scale structure of materials. In this work, a computational method is implemented produce virtual electron patterns directly from atomistic simulations without priori knowledge unit cell. This applied study [0 1 0] symmetric tilt low-angle large-angle grain boundaries in Ni. Virtual 2θ line profiles show that can distinguish between with different misorientations same misorientation but...
Abstract Two-dimensional (2D) transition metal dichalcogenides (TMDs), like MoS 2 , have unique electronic and optical properties, which can further be tuned using ion bombardment post-synthesis ion-beam mediated methods combined with exposure of the irradiated sample to precursor gases. The optimization these techniques requires a complete understanding response 2D TMDs irradiation, is affected by reduced dimensionality system. By combining analytical potential molecular dynamics...
In the present work, nanoindentation on basal surface of a crystalline molybdenum disulfide (MoS2) thin film is investigated by molecular statics (MS) calculations. A previously parameterized interatomic potential combining reactive empirical bond-order and Lennard-Jones potentials implemented into LAMMPS simulation package refined for improved prediction mechanical properties MoS2 at athermal conditions. Nanoindentation simulations are performed using three indenter sizes with specific...
The aim of this Tutorial is to help new researchers understand how perform molecular dynamics (MD) simulations the shock response materials and provide a brief discussion MD can important insights into issues in physics crystalline amorphous materials. Two distinct approaches for generating waves are reviewed. Non-equilibrium generate front, usually moving along one axis sample, with processes associated wave propagation monitored throughout simulation. Equilibrium characterize equilibrated...
Atomistic simulations are used to investigate how the stress required for homogeneous nucleation of partial dislocations in single crystal copper under uniaxial tension changes as a function crystallographic orientation. Molecular dynamics is employed based on an embedded-atom method potential Cu at 10 and 300 K. Results indicate that non-Schmid parameters describe dislocation certain orientations. Specifically, we find stereographic triangle can be divided into two regions: region where...
Molecular dynamics (MD) modeling is used to study the fracture toughness and crack propagation path of monolayer molybdenum disulfide (MoS2) sheets under mixed modes I II loading. Sheets with both initial armchair zigzag cracks are studied. The MD simulations predict that edge chirality, tip configuration loading phase angle influence MoS2 sheets. Furthermore, all conditions, prefer extend along a path, which in agreement graphene. A remarkable out-of-plane buckling can occur during mode...
Atomistic simulation is used to study the structure and energy of defects in monolayer MoS2 role on mechanical properties MoS2. First, minimization monosulfur vacancies positioned within bottom S layer lattice, 60° symmetric tilt grain boundaries along zigzag armchair directions, with comparison experimental observations density functional theory calculations. Second, molecular dynamics simulations are subject suspended defect-containing membranes a state multiaxial tension. A phase...
Abstract Dislocations in high entropy alloys (HEAs) are wavy and have natural pinning points due to the variable chemical energetic landscape surrounding dislocation core. This can influence critical shear stress necessary initiate motion details associated with sustained glide. The objective of this work is determine relationship between Schmid velocity single phase FCC FeNiCrCoCu HEAs using molecular dynamics simulations, comparisons made homogeneous Ni Cu. Simulations performed for four...