Open Access. Powered by Scholars. Published by Universities.®
Engineering Science and Materials Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- Molecular dynamics (2)
- Antiferroelectric (1)
- Applied sciences (1)
- Barium titanate (1)
- Bilinear and Trilinear coupling (1)
-
- Bismuth ferrite (1)
- CO2 reduction reaction (1)
- Cahn-Hilliard Equation (1)
- Complex perovskite properties (1)
- Composite materials (1)
- Computational models (1)
- Condensed matter physics (1)
- Density functional theory (1)
- Dielectric response (1)
- Electrochemical deposition (1)
- Electronic and Structural Properties (1)
- Energy storage devices (1)
- Ferroelectric (1)
- Ferroelectrics (1)
- Flory-Huggins (1)
- Hierarchical structures (1)
- Lattice Anharmonicity (1)
- Lattice Dynamics (1)
- Lattice Thermal Conductivity (1)
- Lead Zicronate (1)
- Lithium metal battery (1)
- Magnetic topological semimetals (1)
- Mechanical properties (1)
- Membrane formation (1)
- Membrane morphology (1)
Articles 1 - 8 of 8
Full-Text Articles in Engineering Science and Materials
Hierarchical Structure And Material Integration For Electrocatalytic Co2 Reduction, Hamed Mehrabi
Hierarchical Structure And Material Integration For Electrocatalytic Co2 Reduction, Hamed Mehrabi
Graduate Theses and Dissertations
CO2 released by the combustion of fossil fuels is driving significant changes to the earth’sclimate. The natural cycle for removing CO2 from the atmosphere, namely photosynthesis, cannot keep up with the rate at which it is being added. Developing engineering approaches to remove CO2 from the atmosphere is becoming essential to reduce these effects. Removal leads to further issues of carbon sequestration and favorable CO2 reuse strategies, including the electrochemical transformation of recovered CO2 to useful products such as fuels and materials. Copper is an important electrocatalyst for the CO2 reduction reaction (CO2RR) because of its unique capability for producing …
Study Of Thermoelectric And Lattice Dynamics Properties Of 2d Layered Mx (M = Sn, Pb; X = S, Se, Te) And Zrs2 Compounds Using First-Principles Approach, Abhiyan Pandit
Graduate Theses and Dissertations
The aim of this dissertation is the investigation of thermoelectric and lattice dynamics properties of two-dimensional (2D) MX (M = Sn, Pb; X = S, Se, Te) and ZrS2 compounds based on the first-principles density functional theory. The dimensionality reduction (e.g., using 2D structure) of bulk materials is found to have enhanced thermoelectric efficiency. This enhancement is attributed to the increase of the Seebeck coefficient as a result of higher electronic density of states near the Fermi level in low-dimensional materials. In addition, lowering the dimensionality increases phonon scattering near interfaces and surfaces in 2D materials, which leads to a …
Crystal Growth And Property Tuning Of Layered Magnetic Topological Semimetals, Krishna Pandey
Crystal Growth And Property Tuning Of Layered Magnetic Topological Semimetals, Krishna Pandey
Graduate Theses and Dissertations
The demand for energy-efficient devices has been growing rapidly due to the need for data-driven technologies and the global energy crisis. As device size approaches the atomic scale, the miniaturization of electronic devices may stop in the near future unless fundamentally new materials or device concepts are developed. The emergent topological materials with exotic properties show remarkable robustness against crystal lattice defects, which are promising for next-generation technology. These materials host exotic properties such as high mobility, large magnetoresistance, chiral anomaly, and surface Fermi arcs, etc. Among various topological materials, the ZrSiS-family materials exhibit two types of Dirac states, which …
Phase-Field Modeling Of The Polymer Membrane Formation Process For Micro- And Ultra-Filtration, Michael Rosario Cervellere
Phase-Field Modeling Of The Polymer Membrane Formation Process For Micro- And Ultra-Filtration, Michael Rosario Cervellere
Graduate Theses and Dissertations
Porous polymer membrane filters are widely used in separation and filtration process. Micro- and ultra-filtration membranes are commonly used in biopharmaceutical applications such as filtering viruses and separating proteins from a carrier solution. The formation of these membrane filters via phase inversion is a complex and interconnected process where varying casting conditions can have a wide variety of effects on the final membrane morphol- ogy. Tailoring membrane filters for specific performance characteristics is a tedious and time consuming process. The time and length scales of membrane formation make it extremely difficult to experimentally observe membrane formation. Modeling the membrane formation …
Electrochemical Deposition In Energy Storage Devices, Witness Atutala Martin
Electrochemical Deposition In Energy Storage Devices, Witness Atutala Martin
Graduate Theses and Dissertations
Metals, whether in a solid or soluble ion form, are a vital part of any electrochemical storage system. More so, Li metal is widely considered as the ideal anode because of its low density and low electrochemical potential (-3.04 V vs. the standard hydrogen electrode – SHE). However, just like most metals, it does not plate or strip evenly during cycling which can lead to cycling performance issues, short cycling lifespans, and even safety concerns brought about by dendrites that can cause internal short-circuiting within cells. This research focused on investigating the electroplating of metals in both aqueous and non-aqueous …
Study Of Static And Dynamical Properties Of Complex Antiferroelectrics Materials, Kinnary Yogeshbhai Patel
Study Of Static And Dynamical Properties Of Complex Antiferroelectrics Materials, Kinnary Yogeshbhai Patel
Graduate Theses and Dissertations
The aim of this dissertation is the investigation of the static and dynamical properties of the complex antiferroelectric materials using Effective Hamiltonian method and First principles calculations. In chapter 3, a novel elemental interatomic coupling in perovskite materials which bilinearly couples the antiferroelectric displacements of cations with the rotations of the oxygen octahedra. This new coupling explains a very complex crystal structure of prototypical antiferroelectric PbZrO3. My explanation provides a unified description of many other complex antipolar crystal structures in variety of perovskite materials, including the occurrence of incommensurate phases in some of them. In chapter 4, results and analysis …
Predicting The Mechanical Properties Of Nanocomposites Reinforced With 1-D, 2-D And 3-D Nanomaterials, Scott Edward Muller
Predicting The Mechanical Properties Of Nanocomposites Reinforced With 1-D, 2-D And 3-D Nanomaterials, Scott Edward Muller
Graduate Theses and Dissertations
Materials with features at the nanoscale can provide unique mechanical properties and increased functionality when included as part of a nanocomposite. This dissertation utilizes computational methods at multiple scales, including molecular dynamics (MD) and density functional theory (DFT), and the coupled atomistic and discrete dislocation multiscale method (CADD), to predict the mechanical properties of nanocomposites possessing nanomaterials that are either 1-D (carbyne chains), 2-D (graphene sheets), or 3-D (Al/amorphous-Si core-shell nanorod).
The MD method is used to model Ni-graphene nanocomposites. The strength of a Ni-graphene nanocomposite is found to improve by increasing the gap between the graphene sheet and a …
Dynamical Properties Of Ferroelectric Perovskites (Ba,Sr)Tio3 And Pb(Zr,Ti)O3 Systems From First Principles, Jeevaka Weerasinghe
Dynamical Properties Of Ferroelectric Perovskites (Ba,Sr)Tio3 And Pb(Zr,Ti)O3 Systems From First Principles, Jeevaka Weerasinghe
Graduate Theses and Dissertations
A first-principles-based effective Hamiltonian scheme which incorporates coupling between ferroelectric (FE) and antiferrodistortive (AFD) motions is applied to Pb(Zr,Ti)O3 alloys. It validates the existence of two modes of E symmetry (rather than the single E(1TO) soft mode) in the 50-75 cm-1 range for temperatures smaller than 200 K and for compositions falling within the Rhombohedral R3c phase. Coupling between long-range-ordered FE and AFD motions is shown to be the cause of the additional mode and more insight into its nature is provided. This scheme is further used to reveal a field-induced anticrossing involving FE and AFD degrees of …