Browsing by Subject "DFT"
Now showing items 1-20 of 22
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(2015-11-11)The energy pathways associated with the martensitic transformation in shape memory alloys (SMAs), though the focus of extensive research over the past decades, are still unclear. In this work, we use a first-principles ...
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(2014-05-07)Nanomaterials are expected to overcome the challenges imposed from bulk materials in the design of electronic devices. With the help of nanotechnology smaller, lighter, and more energy efficient materials can be used in ...
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(2013-04-16)Ferromagnetic shape memory alloys FSMAs have diverse application, especially in the aerospace and bio-medical industries. They are a class of active and smart materials exhibiting strains under the influence of an applied ...
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(2016-03-04)In this work, two thermo-mechanical treatments of Eglin Steel (ES-1) are designed that leverage computational tools and focus on microstructural grain refinement and optimal epsilon-carbide (Fe2:4C) precipitation. More ...
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(2022-07-20)Counter ion effects on the rates of catalytic reactions and enantioselectivities originated from hydrogen bond donor catalysts are computationally established. First, cat-ion/anion interactions are studied in salts of ...
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(2014-09-25)The use of carbon dioxide as a chemical feedstock for the copolymerization with epoxides to give polycarbonates, and for coupling with hydrocarbons to give carboxylic acids, was probed using computational chemistry. ...
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(2022-08-17)The advancements in materials have driven significant progress in humanity which is largely enabled by a deeper understanding of fundamental materials science. For materials, the potential energy surface of the atomistic ...
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(2019-03-21)No one can deny that the increasing energy demand -due to world population booming- and climate change are two major challenges facing humanity in the current century. Climate change phenomenon is basically related to green ...
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An Efficient Arithmetic Sum-of-Product (SOP) based Multiplication Approach for FIR Filters and DFT (2013-04-24)Discrete Fourier Transform (DFT) and Finite Impulse Response (FIR) filters are extensively used in Digital Signal Processing (DSP) and Image Processing. As a result, there is a strong motivation to come up with area- and ...
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First Principles Investigation of Structural, Mechanical and Thermodynamic Properties of MAX Phases (2018-07-26)MAX phases are layered carbides or nitrides with general formula of Mvn+1AXvn. In this work we present a first principles investigation of structural, mechanical, and thermodynamic properties of MAX phases. Up to date ...
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(2012-10-19)Energetic materials comprise a set of systems of tremendous technological importance. Besides helping shape landscapes to establish communications, they have been used to reach fuel reservoirs, deploy safety bags and prevent ...
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(2012-10-19)An experimental and theoretical approach is taken to determine the effect of a heterojunction on the effective work function in a metal/high-? gate stack, the characteristics of aqueous hydrochloric acid cleaned (aq-HCl) ...
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(2018-06-27)Computational chemistry has become a powerful tool for understanding the principles of physical organic chemistry and rationalizing and even predicting the outcome of catalytic and non-catalytic organic reactions. Non-covalent ...
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(2017-07-17)PVDF (polyvinylidene difluoride) is a well-known piezoelectric polymer that has nine polymorphs. This work reviews these polymorphs with respect to their thermal, mechanical and dynamical stability. Here, it is demonstrated ...
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(2012-02-14)Test power is an important issue in deep submicron semiconductor testing. Too much power supply noise and too much power dissipation can result in excessive temperature rise, both leading to overkill during delay test. ...
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(2011-10-21)The [2,3]-sigmatropic rearrangement is a pericyclic reaction of great synthetic utility to organic chemists. Within the scope of this reaction exist some cases in which the product corresponding to a [1,2] rearrangement ...
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(2011-10-21)In recent years, there has been a surge of research interest in the analysis of time series and spatial data. While on one hand more and more sophisticated models are being developed, on the other hand the resulting theory ...
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(2013-07-29)Memory arrays cannot be as easily tested as other storage elements in a chip. Most of the flip-flops (FFs) in a chip can be replaced by scan cells in scan-based design. However, the bits in memory arrays cannot be replaced ...
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(2015-08-07)We employ cross–sectional scanning tunneling microscopy to obtain an accurate statistical representation of the as–grown heterojunctions delineating the quantum wells and quantum barriers in InAlAs / InGaAs strain–balanced ...
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(2021-11-17)This dissertation begins with the first comprehensive review of molecular gyroscopes. The following two chapters feature combined experimental/computational studies. In the first, equilibria involving gyroscope-like complexes ...