Open Access. Powered by Scholars. Published by Universities.®
Materials Science and Engineering Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- Coercivity (4)
- Exchange bias (4)
- Molecular dynamics (4)
- Heterostructure (2)
- Hysteresis (2)
-
- Interatomic potential (2)
- Magnetic (2)
- Raman spectroscopy (2)
- XPS (2)
- Ab-initio data (1)
- Alpha chromium oxide (1)
- Alumina (1)
- Aluminum-oxide (1)
- Amorphous boron carbide (1)
- Anisotropy (1)
- Artificial intelligence (1)
- Atomic Layer Deposition (1)
- Atomic layer deposition (1)
- CSNs (1)
- Co3O4 (1)
- Computational materials physics (1)
- Copper oxide (1)
- Core shell nanoparticles (1)
- Core-shell nanoparticles (1)
- Creep (1)
- Density functional theory (1)
- Double-exchange (1)
- Elastic constants (1)
- Electrical characterization (1)
- Epitaxy (1)
Articles 1 - 15 of 15
Full-Text Articles in Materials Science and Engineering
Development Of Interatomic Potential Of High Entropy Diborides With Artificial Intelligence Approach To Simulate The Thermo-Mechanical Properties, Nur Aziz Octoviawan
Development Of Interatomic Potential Of High Entropy Diborides With Artificial Intelligence Approach To Simulate The Thermo-Mechanical Properties, Nur Aziz Octoviawan
MSU Graduate Theses
The interatomic potentials designed for binary/high entropy diborides and ultra-high temperature composites (UHTC) have been developed through the implementation of deep neural network (DNN) algorithms. These algorithms employed two different approaches and corresponding codes; 1) strictly local & invariant scalar-based descriptors as implemented in the DEEPMD code and 2) equivariant tensor-based descriptors as included in the ALLEGRO code. The samples for training and validation sets of the forces, energy, and virial data were obtained from the ab-initio molecular dynamics (AIMD) simulations and Density Functional Theory (DFT) calculations, including the simulation data from the ultra-high temperature region (> 2000K). The study …
Simulation And Fabrication Of All Oxide-Based Ito/Tio2/Cuo/Au Heterostructure For Solar Cell Applications, Sajal Islam
Simulation And Fabrication Of All Oxide-Based Ito/Tio2/Cuo/Au Heterostructure For Solar Cell Applications, Sajal Islam
MSU Graduate Theses
Oxide heterostructures have drawn great attention lately, due to their environment-friendly properties and potential applications in optoelectronic devices. In this work, a simulation study of a heterojunction solar cell was performed with SCAPS (a solar cell simulator) using TiO2 as an n-type and CuO as a p-type layer. The thickness and the dopant-dependent simulations have shown that the solar cell operates at a maximum efficiency of 19.2% when the thickness of the TiO2/CuO layers is chosen 1.4µm/1.2µm compared to the 11.5% efficiency when FTO is replaced with ITO. An indium-doped tin oxide (ITO) vs fluorine-doped tin oxide (FTO) comparison study …
Raman Spectroscopic Investigation Of The Speciation Of Uranyl (Vi) And Thorium (Iv) Ions In Chloride-Bearing Aqueous Solutions Under Hydrothermal Conditions, Nadib Akram
MSU Graduate Theses
Raman spectra were acquired for a uranyl chloride aqueous solution at temperatures ranging from 25°C to 500°C at the chloride concentration of 6M and uranium (vi) concentration of 0.05M. The measurements were taken by sealing the sample in a hydrothermal diamond anvil cell (HDAC) which enabled spectra acquisition at non-ambient conditions. The pressure inside the cell was measured by estimating the liquid-vapor homogenization temperature (TH) and using the isochoric equation of state diagram of water. The acquired spectra were then fitted to determine the speciation distribution of the various uranyl chloride species for the mentioned concentration. The developed …
Kinetic Monte Carlo Investigations Involving Atomic Layer Deposition Of Metal-Oxide Thinfilms, David Tyler Magness
Kinetic Monte Carlo Investigations Involving Atomic Layer Deposition Of Metal-Oxide Thinfilms, David Tyler Magness
MSU Graduate Theses
Atomic Layer Deposition is a method of manufacturing thin film materials. Metal-oxides such as zinc-oxide and aluminum-oxide are particularly interesting candidates for use in microelectronic devices such as tunnel junction barriers, transistors, Schottky diodes, and more. By adopting a 3D Kinetic Monte Carlo model capable of simulating ZnO deposition, the effect of parameters including deposition temperature, chamber pressure, and composition of the initial substrate at the beginning of deposition can be investigated. This code generates two random numbers: One is used to select a chemical reaction to occur from a list of all possible reactions and the second is used …
Synthesis Of Novel Coo/Mnfe2o4 Heterostructured Nanoparticles And The Effects Of Variable Size And Extent Of Overgrowth On Their Magnetic Properties, Mohammad Tauhidul Islam
Synthesis Of Novel Coo/Mnfe2o4 Heterostructured Nanoparticles And The Effects Of Variable Size And Extent Of Overgrowth On Their Magnetic Properties, Mohammad Tauhidul Islam
MSU Graduate Theses
A combination of thermal decomposition and surfactant-assisted synthesis route was utilized to synthesize novel CoO/MnFe2O4 heterostructured nanoparticles. Four samples of varying CoO core size were synthesized with variable extent of overgrowth phase. XRD, XPS, SEM and TEM data show evidence of MnFe2O4 spinel phase overgrowth on CoO rock-salt structured nanoparticles. XPS and magnetic data reveal partial oxidation and formation of Co3O4 phase on 7 nm and 19 nm size CoO-based nanoparticles. The remaining samples having 22 nm and 34 nm dimensions show a higher percentage of FiM materials overgrowth on the …
The Structural And Magnetic Properties Of Nio/Mn(Ni)-Oxide Magnetic Heterostructured Nanocrystals Synthesized Under Varying Ph Values, Abdullah Al Shafe
The Structural And Magnetic Properties Of Nio/Mn(Ni)-Oxide Magnetic Heterostructured Nanocrystals Synthesized Under Varying Ph Values, Abdullah Al Shafe
MSU Graduate Theses
The role of pH on the structural, morphological, and magnetic properties of hydrothermally synthesized NiO-based magnetic heterostructured nanocrystals (MHNCs) is investigated. The NiO nanocrystals were synthesized using a two-step thermal decomposition process whereas the deposition of the surrounding Mn-based phases was accomplished by hydrothermal means at pH values ranging from 2.4 to 7.0. The resulting heterostructured nanocrystals consist of inverted AFM-FiM NiO/±MnxNi1-xO/±Mn3O4 bimagnetic/trimagnetic systems. A complete characterization of the MHNCs was carried using XRD, TEM, EDS, MPMS magnetometry and XPS analysis. Structural investigations revealed predominantly faceted MHNCs ranging in size from 24-30 nm …
Ractive Md Simulation On The Formation Of Amorphous Alumina Layer Using Atomic Layer Deposition (Ald), Yuxuan Lu
MSU Graduate Theses
In this study, a systematic study has been performed by using the large-scale classical reactive molecular dynamics (MD) simulations to model the Atomic Layer Deposition (ALD) processes that generated tan ultra-thin and sub-nano meter amorphous alumina. The ALD process employed both water pulse and (Trimethyl-Aluminum) TMA precursors deposited onto the surface of an aluminum wetting layer. The study varied the sizes of the substrate and the concentrations of water/hydroxide precursors with a range of operating temperature to design the most favorable configurations for the subsequent TMA precursors to add onto. The role of crystallographic orientation of the Al wetting layer …
Study Of Amorphous Boron Carbide And Hydrogenated Boron Carbide Materials Using Molecular Dynamics And Hybrid Reverse Monte Carlo, Rajan Khadka
MSU Graduate Theses
We present a computational study of amorphous boron carbide (a-BxC) models using Molecular Dynamics (MD) studied with Stillinger-Weber (SW) and ReaxFF potential. The atomic structure factor (S(Q)), radial distribution function (RDF) and bond lengths comparison with other experimental and ab initio models shows that a random arrangement of icosahedra (B12, B11C) interconnected by chains (CCC, CBC) are present in a-BxC. Afterward, Hybrid Reverse Monte Carlo (HRMC) technique is used to recreate a-BxC structures. The existing SW potential parameters of Boron are optimized for the α-rhombohedral (Icosahedral B12 …
Molecular Dynamics Study Of Creep Deformation In Nickel-Based Superalloy, Sabila Kader Pinky
Molecular Dynamics Study Of Creep Deformation In Nickel-Based Superalloy, Sabila Kader Pinky
MSU Graduate Theses
The present study employs molecular dynamics simulations of Ni-based superalloy to investigate the creep behavior under uniaxial compression test. Dislocation dynamics is analyzed for the nickel-based single crystal superalloy with the presence of void and with varying the distribution of gamma-prime phase The results show that multiple-void systems are more prone to yield than single-void systems and single-void systems are more prone to yield than the system without void. From the simulations, it has been determined that the creep mechanism in Ni/Ni3Al is subject to change on the applied stress depending on the distribution of gamma-prime phases change. Dislocation behavior …
Development Of Multicomponent Eam Potential For Ni-Based Superalloy, Muztoba Rabbani
Development Of Multicomponent Eam Potential For Ni-Based Superalloy, Muztoba Rabbani
MSU Graduate Theses
We initiated the development of multi-component EAM potentials for Aluminides and Carbides, key phases in Ni-based Superalloys. The goal is to utilize the MD simulation to understand the deformation dynamics that contribute to the formation of voids and creep initiation. For this purpose, we constructed the raw data from ab-initio (molecular dynamics) MD simulations fed into the potential development code and used Nickel as the base metal with the addition of a number of various elements including Aluminum, Chromium, Tungsten. We then developed the EAM potentials for the aluminide and carbide phases using the force-fitting code MEAMfit. Our generated potential …
Application Of Nano-Plasmonics For Sers Bio-Detection And Photocatalysis In The Same Platform, Muhammad R. Shattique
Application Of Nano-Plasmonics For Sers Bio-Detection And Photocatalysis In The Same Platform, Muhammad R. Shattique
MSU Graduate Theses
Nano-biological systems interfacing nano-structured solid surfaces with biological compounds such as oligonucleotides or proteins are highly regarded as enabling materials for biosensing and biocatalysis applications. In particular, nanostructures of noble metals such as gold or silver, when exposed to light, exhibit a phenomenon known as surface plasmon resonance. When a proper metal nanostructure (plasmonic substrate) is exposed to light, very efficient absorption of incoming photons is possible, resulting in a buildup of localized high-energy regions, or “hot-spots”, where energetic carriers or “hot carriers” can be created. These hot-carriers can be used to catalyze desired chemical transformations in materials located nearby. …
Investigations On Hydrothermally Synthesized Co3o4/Mnxco3-Xo4 Core-Shell Nanoparticles, Ning Bian
Investigations On Hydrothermally Synthesized Co3o4/Mnxco3-Xo4 Core-Shell Nanoparticles, Ning Bian
MSU Graduate Theses
Two different morphologies (pseudo-spherical shaped or PS type and hexagonal nanoplate shaped or NP type) and two different concentrations (0.07 M and 0.1 M) of manganese incorporated Co3O4@MnxCo3-xO4 core-shell nanoparticles (CSNs) were investigated, respectively. The motivation of this work is to investigate the magnetic properties of, and specifically the exchange bias, between different shaped CSNs and between different Mn-doped CSNs. A two-step synthesis method was utilized to obtain the CSNs: a soft chemical approach was used to obtain Co3O4 nanoparticles and a hydrothermal nano-phase epitaxy was used to …
A Study Of Manganese And Cobalt Incorporated Nickel Oxide Based Core-Shell Magnetic Nanoparticles, Samiul Hasan
A Study Of Manganese And Cobalt Incorporated Nickel Oxide Based Core-Shell Magnetic Nanoparticles, Samiul Hasan
MSU Graduate Theses
The synthesis along with the structural and magnetic properties of manganese (Mn) and cobalt (Co) -incorporated nickel oxide (NiO) inverted core-shell nanoparticles (CSNs) were investigated. The primary objective of this study was to determine the effect of substitution of nickel (Ni) by transition metal ions (Mn2+/Co2+) in affecting the magnetic properties of the resultant CSNs. The core of the CSNs is comprised of NiO and the shell constitutes a Nix(Mn/Co)1-xO phase. The synthesis of the CSNs was accomplished in two steps: first, NiO nanoparticles were synthesized using a thermal decomposition method. In …
Study Of Multiferroic Properties Of Ferroelectric- Ferromagnetic Heterostructures Bzt-Bct/Lsmo, Md Abdullah-Al Mamun
Study Of Multiferroic Properties Of Ferroelectric- Ferromagnetic Heterostructures Bzt-Bct/Lsmo, Md Abdullah-Al Mamun
MSU Graduate Theses
Currently, there has been a flurry of research focused on multiferroic materials due to their potential applications. Lead (Pb)-based ferroelectric and multiferroic materials (PZT, PMN-PT, PZN-PT etc.) have been widely used for sensors, actuators, and electro-mechanical applications due to their excellent dielectric and piezoelectric properties. However, these materials are facing global restriction due to the toxicity of Pb. In this thesis, multiferroic properties of ferroelectric-ferromagnetic heterostructures consist of Pb-free perovskite oxides 0.5Ba(Zr0.2Ti0.8)O3-0.5 (Ba0.7 Ca0.3)TiO3 (BZT-BCT) and La0.7Sr0.3MnO3 (LSMO) have been studied. The heterostructures BZT-BCT/LSMO were …
A Study Of Copper And Aluminum Incorporated Chromium Oxide Core-Shell Magnetic Nanoparticles, Tamzid Ibn Minhaj
A Study Of Copper And Aluminum Incorporated Chromium Oxide Core-Shell Magnetic Nanoparticles, Tamzid Ibn Minhaj
MSU Graduate Theses
The structural and magnetic properties of copper (Cu) and aluminum (Al) -incorporated chromium oxide (α-Cr2O3, i.e., chromia) inverted core-shell nanoparticles (CSNs) were investigated. The objectives of this study were to determine the role of the substituting (for chromium, Cr) element and of Cu concentration on governing the magnetic properties of the CSNs. For synthesis of the CSNs, α-Cr2O3 nanoparticles were first grown using microwave assisted synthesis whereupon a hydrothermal nanophase epitaxy (HNE) method was used to incorporate Cu or Al in the chromia-based shell of the nanoparticles. The morphology, structure and size characteristics …