Nanoscience and Nanotechnology Commons^™

Thermal Conductivity And Mechanical Properties Of Interlayer-Bonded Graphene Bilayers, Afnan Mostafa

Masters Theses

Graphene, an allotrope of carbon, has demonstrated exceptional mechanical, thermal, electronic, and optical properties. Complementary to such innate properties, structural modification through chemical functionalization or defect engineering can significantly enhance the properties and functionality of graphene and its derivatives. Hence, understanding structure-property relationships in graphene-based metamaterials has garnered much attention in recent years. In this thesis, we present molecular dynamics studies aimed at elucidating structure-property relationships that govern the thermomechanical response of interlayer-bonded graphene bilayers.

First, we present a systematic and thorough analysis of thermal transport in interlayer-bonded twisted bilayer graphene (IB-TBG). We find that the introduction of interlayer C-C …

Atomistic Simulations Of Twin Facets Associated With Three-Dimensional { []011 } Twins In Magnesium, Qiyu Zeng, Mingyu Gong, Houyu Ma, Yao Shen, Jian-Feng Nie, Jian Wang, Yue Liu

Department of Mechanical and Materials Engineering: Faculty Publications

Twinning is a deformation mechanism that creates three-dimensional (3D) twin domains through the migration of twin facets. This occurs via the nucleation and glide of twinning disconnections (TDs), which can pile up to create twin facets. A comprehensive under- standing of twin facets associated with 3D twins, including their atomic structures and energies, is crucial for understanding deformation twinning. In this study, we propose a molecular statics/dynamics (MS/MD) approach to determine characteristic twin facets enclosing 3D non-equilibrium/equilibrium { [] 011 } twin domains, which has been much less studied than the counterpart { [] 012 } twin domains. The stability …

Coarse-Grained Dynamically Accurate Simulations Of Ionic Liquids At Vacuum-Interface, Tyler D. Stoffel

Theses and Dissertations--Mechanical Engineering

Ionic liquids, possessing improved properties in many areas of technical application, are excellent candidates as components in development of next-generation technology, including ultra-high energy batteries. If they are thus applied, however, extensive interfacial analysis of any selected ionic configuration will likely be required. Molecular dynamics (MD) provides an advantageous route by which this may be accomplished, but can fall short in observing some phenomena only present at larger time/length scales than it can simulate. Often times this is approached by coarse-graining (CG), with which scope of simulation can be significantly increased. However, coarse-grained MD systems are generally known to produce …

Interactions Between Dislocations And Three-Dimensional Annealing Twins In Face Centered Cubic Metals, Yanxiang Liang, Xiaofang Yang, Mingyu Gong, Guisen Liu, Qing Liu, Jian Wang

Department of Mechanical and Materials Engineering: Faculty Publications

Annealing twins often form in metals with a face centered cubic structure during thermal and mechanical processing. Here, we conducted molecular dynamic (MD) simulations for copper and aluminum to study the interaction processes between {1 1 1}1/2 <1 1 0> dislocations and a three-dimensional annealing twin. Twin boundaries are characterized with Σ3{1 1 1} coherent twin boundaries (CTBs) and Σ3{1 1 2} incoherent twin boundaries (ITBs). MD results revealed that dislocation-ITB interactions affect slip transmission for a dislocation crossing CTBs, facilitating the nucleation of Lomer dislocation.

Modal Phonon Transport Across Interfaces By Non-Equilibrium Molecular Dynamics Simulation, Yang Zhong, Tianli Feng, Xiulin Ruan

The Summer Undergraduate Research Fellowship (SURF) Symposium

Phonons represent the quantization of lattice vibration, responsible for heat transfer in semiconductors and dielectrics. Phonon heat conduction across interfaces is crucially important for the thermal management of real-life devices such as smartphones, electric vehicles, and satellites. Although recent studies have broadly investigated spectral phonon contribution to lattice thermal conductivity, the mechanism of phonon modal transport across interfaces is still not well-understood. Previous models, including the acoustic mismatch model (AMM) and diffuse mismatch model (DMM), only consider elastic process while neglecting inelastic phonon contributions. Herein, we employ spectral Non-Equilibrium Molecular Dynamics Simulation (NEMD) to probe the temperature and heat flux …

Experimentally Validated 3d Md Model For Afm-Based Tip-Based Nanomanufacturing, Rapeepan Promyoo

Open Access Dissertations

In order to control AFM-based TBN to produce precise nano-geometry efficiently, there is a need to conduct a more focused study of the effects of different parameters, such as feed, speed, and depth of cut on the process performance and outcome. This is achieved by experimentally validating a MD simulation model of nanomachining, and using it to conduct parametric studies to guide AFM-based TBN. A 3D MD model with a larger domain size was developed and used to gain a unique insight into the nanoindentation and nanoscratching processes such as the effect of tip speed (e.g. effect of tip speed …

Traction-Separation Relationships For Hydrogen-Induced Grain Boundary Embrittlement In Nickel Via Molecular Dynamics Simulations, Wesley Allen Barrows

Graduate Theses and Dissertations

The deleterious effects of atomic and molecular hydrogen on the mechanical properties of metals have long been observed. Although several theories exist describing the mechanisms by which hydrogen negatively influences the failure of materials, a consensus has yet to be reached regarding the exact mechanism or combination of mechanisms. Two mechanisms have gained support in explaining hydrogen’s degradative role in non-hydride forming metals: hydrogen-enhanced localized plasticity and hydrogen-enhanced decohesion. Yet, the interplay between these mechanisms and microstructure in metallic materials has not been explained. Accordingly, for this thesis, the three main objectives are: (i) to develop a numerical methodology to …

Unsteady Nanoscale Thermal Transport Across A Solid-Fluid Interface, Ganesh Balasubramanian, Soumik Banerjee, Ishwar K. Puri

Ganesh Balasubramanian

We simulate unsteady nanoscale thermal transport at a solid-fluidinterface by placing cooler liquid-vapor Ar mixtures adjacent to warmer Fe walls. The equilibration of the system towards a uniform overall temperature is investigated using nonequilibrium molecular dynamics simulations from which the heat flux is also determined explicitly. The Ar–Fe intermolecular interactions induce the migration of fluid atoms into quasicrystallineinterfacial layers adjacent to the walls, creating vacancies at the migration sites. This induces temperature discontinuities between the solidlikeinterfaces and their neighboring fluid molecules. The interfacial temperature difference and thus the heat flux decrease as the system equilibrates over time. The averaged interfacial …