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Articles 1 - 5 of 5
Full-Text Articles in Engineering
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 …
Structure And Properties Of Zno-Zns Heterostructures, Sanchali Das
Structure And Properties Of Zno-Zns Heterostructures, Sanchali Das
MSU Graduate Theses
Heterostructures consisting of at least two layers of dissimilar materials have always been well studied due to potential applications in nano-electronic and optoelectronic devices. In this study, I have investigated the structural and physical properties of zinc oxide -zinc sulfide (ZnO-ZnS) based heterostructures of thin films and core-shell nanoparticles. Pulsed laser deposition technique was employed to grow ZnO thin film on sapphire substrate. ZnO-ZnS heterostructures were obtained using hydrothermal synthesis where thiourea has served as a precursor solution for the source of sulfur. X-ray diffraction analysis on the parent and the sulfidized samples gives the information about the crystallinity and …
Synthesis Of Amorphous Hydrogenated Boron Carbide From Orthocarborane Using Argon Bombardment: A Reaxff Molecular Dynamics Study, Nirmal Baishnab
Synthesis Of Amorphous Hydrogenated Boron Carbide From Orthocarborane Using Argon Bombardment: A Reaxff Molecular Dynamics Study, Nirmal Baishnab
MSU Graduate Theses
In this study, the synthesis process of a-BxC:Hy using argon bombardment from the orthocarborane precursor was modeled by using reactive molecular dynamics (MD). Utilizing the MD simulations, the formation of free radicals as a result of ion bombardment was identified and quantified. Then, the densification process that is aided by the mixture of free radicals and orthocarborane was analyzed. The densification process by creating the initial structure composed of free radicals and orthocarborane with active sites created by partially removing some of the hydrogen atoms from the icosahedral cage was also modelled. Overall, a better understanding of …
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 …
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 …