Open Access. Powered by Scholars. Published by Universities.®

Engineering Commons

Open Access. Powered by Scholars. Published by Universities.®

2019

Theses/Dissertations

Materials Science and Engineering

Institution
Keyword
Publication

Articles 1 - 30 of 149

Full-Text Articles in Engineering

Mandela Splash Pad Pre-Construction Plan, Levi Sandbulte Dec 2019

Mandela Splash Pad Pre-Construction Plan, Levi Sandbulte

Theses/Capstones/Creative Projects

In the construction industry, it is the responsibility of the general contractor to take the architect’s ideas and turn it into a real building. Many times this requires ample communication and several drafts. This efficient execution of this process is vital to the completion of a successful project. In this project, I practice this communication process. The challenge presented by the owner is to build an affordable splash pad, and without impacting the construction schedule of the Early Childhood Development Center (ECDC) that is being built on the same property at the same time. This proposal gives the owner ...


Investigation Of The Electrode Polarization Effect For Biosensor Applications, Anil Koklu Aug 2019

Investigation Of The Electrode Polarization Effect For Biosensor Applications, Anil Koklu

Mechanical Engineering Research Theses and Dissertations

My research focuses on electrokinetic transport. Particularly, in this dissertation, we focus on fabrication and testing of micro electrodes with nanostructured surfaces to minimize the electrode polarization (EP) effects for biosensor applications. In the first study, electrochemical deposition of gold nanoparticles on to planar gold electrodes was used to generate rough surfaces. Dendritic nanostructures that reduced EP up to two orders of magnitude was obtained by optimizing the deposition conditions. These structures also enhanced dielectrophoresis (DEP) response of our bio-chips, making them usable in physiological buffers. In further studies we discovered a universal scaling of EP in the frequency domain ...


Laboratory Evaluation Of Cold In-Place Recycling Asphalt Mixtures Using A Balanced Mix Design, Ahmed Saidi Aug 2019

Laboratory Evaluation Of Cold In-Place Recycling Asphalt Mixtures Using A Balanced Mix Design, Ahmed Saidi

Theses and Dissertations

The objective of this research study is to present a procedure for designing Cold In-Place Recycling (CIR) mixtures through balancing cracking and rutting for these mixtures. Eight CIR mixtures were prepared using two recycling agents (foamed and emulsified asphalts), then cured for three days at two temperatures (140oF and 50oF), and compacted at two gyration levels (30 and 70 gyrations). The CIR mixtures were prepared at constant dosages of water and cement, 3% and 1%, respectively. Air void of each CIR performance test specimen was determined using the CoreLok device. The rutting susceptibility of these mixtures was then evaluated using ...


General Nonlinear-Material Elasticity In Classical One-Dimensional Solid Mechanics, Ronald Joseph Giardina Jr Aug 2019

General Nonlinear-Material Elasticity In Classical One-Dimensional Solid Mechanics, Ronald Joseph Giardina Jr

University of New Orleans Theses and Dissertations

We will create a class of generalized ellipses and explore their ability to define a distance on a space and generate continuous, periodic functions. Connections between these continuous, periodic functions and the generalizations of trigonometric functions known in the literature shall be established along with connections between these generalized ellipses and some spectrahedral projections onto the plane, more specifically the well-known multifocal ellipses. The superellipse, or Lam\'{e} curve, will be a special case of the generalized ellipse. Applications of these generalized ellipses shall be explored with regards to some one-dimensional systems of classical mechanics. We will adopt the Ramberg-Osgood ...


Long-Term Performance Of Sustainable Pavements Using Ternary Blended Concrete With Recycled Aggregates, Seth M. Wagner Aug 2019

Long-Term Performance Of Sustainable Pavements Using Ternary Blended Concrete With Recycled Aggregates, Seth M. Wagner

Theses and Dissertations

The purposes of this study were to (a) design concrete pavement mixtures with recycled concrete aggregates using ternary blends of cementitious materials and a low water-to-binder ratio, (b) measure the fresh and hardened properties of the proposed concrete mixtures and (c) assess the long-term performance of the concrete implementing the use of recycled coarse aggregates. Preliminary investigation into ternary blend combinations via the compressive testing of mortar cubes and isothermal calorimetry was used to predict an optimal blend of cementitious material. Mixes using recycled concrete aggregates at varying replacement rates were tested for fresh and hardened properties using the proposed ...


Understanding Self-Assembly And Charge Transport In Organic Solar Cells Through Efficient Computation, Evan Miller Aug 2019

Understanding Self-Assembly And Charge Transport In Organic Solar Cells Through Efficient Computation, Evan Miller

Boise State University Theses and Dissertations

Organic solar cells capable of sustainably generating electricity are possible if: (1) The structures assembled by photoactive molecules can be controlled, and (2) The structures favorable for charge transport can be determined. In this dissertation we conduct computational studies to understand relationships between organic solar cell compounds, processing, structure and charge transport. We advance tools for encapsulating computational workflows so that simulations are more reproducible and transferable. We find that molecular dynamic simulations using simplified models efficiently predict experimental structures. We find that the mobilities of charges through these structures—as determined by kinetic Monte Carlo simulations—match qualitative trends ...


Oxidation Behavior Of Zirconium Alloys In Transient Conditions, Jordan Lee Vandegrift Aug 2019

Oxidation Behavior Of Zirconium Alloys In Transient Conditions, Jordan Lee Vandegrift

Boise State University Theses and Dissertations

The effect of sample geometry, welding strategies, atmosphere, plastic deformation, and rapid heating on the oxidation behavior of zirconium alloys has been investigated in this work. The goal of this work was to determine which zirconium alloy would be best suited as nuclear fuel cladding material in the Transient Reactor Test (TREAT) facility at the Idaho National Laboratory (INL), which has unique operating conditions compared to typical reactors. TREAT is air-cooled, operates at high temperatures (400-600 °C), and produces rapid transients (≤ 700 °C/s). Additionally, TREAT’s cladding geometry is unique in that it has chamfers and welds. Alloying elements ...


Triple-Junction Solar Cells : In Parallel., Levi C Mays Aug 2019

Triple-Junction Solar Cells : In Parallel., Levi C Mays

Electronic Theses and Dissertations

This paper looks into the current inefficiency of solar cells and attempts a few alternative solar cell structures in order to provide a more effective source of renewable energy. Currently, multi-junction solar cells are being developed to capture the sun’s light more efficiently. One of the ideas in this paper is to add a window to see if the addition of such a layer into a junction will increase the voltage while maintaining nearly the same current output. Central to this paper is the rearranging of the conducting layers of the multi-junction cell so that the junctions can be ...


Functional Porous Polydimethlysiloxane As Piezoresistive And Piezoelectric Materials, Taissa Rose Michel Jul 2019

Functional Porous Polydimethlysiloxane As Piezoresistive And Piezoelectric Materials, Taissa Rose Michel

Theses and Dissertations

In this paper, polydimethylsiloxane (PDMS), carbon nanotubes (CNTs), and zinc oxide (ZnO) were combined to create functionalized piezoresistive and piezoelectric sensors for pressure sensing and energy harvesting. Samples were foamed to show that the increased deformability of the foam sensors makes them suitable for a range of applications including dexterous robotics, tactile sensing, energy harvesting, and biosensing. Uniform dispersion of CNTs was achieved with chloroform as the solvent. Samples were foamed using chemical blowing and scaffolding but granulated sugar at 70% porosity resulted in foamed samples with the most consistent mechanical properties. Samples underwent tensile and compressive testing for their ...


Investigation Of Fundamental Principles Of Rigid Body Impact Mechanics, Khalid Alluhydan Jul 2019

Investigation Of Fundamental Principles Of Rigid Body Impact Mechanics, Khalid Alluhydan

Mechanical Engineering Research Theses and Dissertations

In impact mechanics, the collision between two or more bodies is a common, yet a very challenging problem. Producing analytical solutions that can predict the post-collision motion of the colliding bodies require consistent modeling of the dynamics of the colliding bodies. This dissertation presents a new method for solving the two and multibody impact problems that can be used to predict the post-collision motion of the colliding bodies. Also, we solve the rigid body collision problem of planar kinematic chains with multiple contacts with external surfaces.

In the first part of this dissertation, we study planar collisions of Balls and ...


Manipulating Fiber Orientation For The Reduction Of Warpage In Carbon Fiber Composite Sandwich Panels, Landon Burnley, Gabrielle Correia Jul 2019

Manipulating Fiber Orientation For The Reduction Of Warpage In Carbon Fiber Composite Sandwich Panels, Landon Burnley, Gabrielle Correia

Materials Engineering

Safran Cabin (Santa Maria, CA), previously known as Zodiac Aerospace, designs and manufactures interior cabin components for private and commercial aircraft. Carbon fiber face sheets have recently been incorporated in their overhead luggage bin assemblies which utilize a composite sandwich panel design, in order to provide additional stiffness to the previous glass fiber sandwich panels. Since the introduction of carbon fiber in these luggage bin panels, Safran has experienced an increase in warpage during manufacturing. When inspected by quality control, the panels are tested mimicking how they are installed in aircraft. If the panels do not meet specifications, the warped ...


Effect Of The Nonlinear Material Viscosity On The Performance Of Dielectric Elastomer Transducers, Yuanping Li Jun 2019

Effect Of The Nonlinear Material Viscosity On The Performance Of Dielectric Elastomer Transducers, Yuanping Li

Electronic Thesis and Dissertation Repository

As a typical type of soft electroactive materials, dielectric elastomers (DEs) are capable of producing large voltage-induced deformation, which makes them desirable materials for a variety of applications in transduction technology, including tunable oscillators, resonators, biomimetics and energy harvesters. The dynamic and energy harvesting performance of such DE-based devices is strongly affected not only by multiple failure modes such as electrical breakdown, electromechanical instability, loss-of-tension and fatigue, but also by their material viscoelasticity. Moreover, as suggested by experiments and theoretical studies, DEs possess nonlinear relaxation processes, which makes modeling of the performance of DE-based devices more challenging.

In this thesis ...


Nano-Enhanced Composite Membranes For Water Desalination, Benjamin Fredrik Victor Sundling Von Fürstenrecht Jun 2019

Nano-Enhanced Composite Membranes For Water Desalination, Benjamin Fredrik Victor Sundling Von Fürstenrecht

Materials Engineering

In theory single walled carbon nanotubes (SWCNT) will aid in ion rejection due hydrophobicity and smoothness of the SWCNT. An efficient means of water desalination utilizing SWCNT in a membrane seems plausible. A lyotropic liquid crystal (LLC) solution was made with a synthesized polymerizable surfactant methacryloxy ethyl hexadecyl dimethyl ammonium bromide (C16MA) to help with vertical alignment of SWCNT. Due to SWCNT lack of solubility and tendency to agglomerate in water, a dispersion performed using an inert surfactant centrimonium bromide (CTAB) to make sure that the SWCNT were homogeneously dispersed in the solution without altering the hexagonal packing factor of ...


Erosion Resistance Of Tungsten-Carbide Coatings For Steel Pipes In Fluid Catalytic Cracking Units, Davis Vannasing, Jennifer Hulfachor Jun 2019

Erosion Resistance Of Tungsten-Carbide Coatings For Steel Pipes In Fluid Catalytic Cracking Units, Davis Vannasing, Jennifer Hulfachor

Materials Engineering

In petroleum processing, the flow of catalyst readily leads to erosion of piping in a fluid catalytic cracking unit. Advances in coating materials and processes necessitate a re-evaluation of current protection methods. Commercially available tungsten-carbide (WC) claddings and nanostructured WC-W CVD coatings were investigated as potential alternative erosion-resistant coatings. Erosion tests by solid particle impingement were conducted on 2 variations of claddings and 1 variation of WC-W coatings following ASTM standard G76. A36 steel coupons were used as reference samples. For statistical validation, 2-3 replications of the tests were performed for the claddings and WC-W coating. Testing was conducted using ...


The Impact Of Preheat On 2205 Duplex Stainless Steel Welds, Angelee G. Q. Breuninger, Iris I. Li, Cristian V. Sion Jun 2019

The Impact Of Preheat On 2205 Duplex Stainless Steel Welds, Angelee G. Q. Breuninger, Iris I. Li, Cristian V. Sion

Materials Engineering

The goal of this project is to determine the relationship between preheat temperature and phase balance of austenite and ferrite in the heat affected zone (HAZ) of a dissimilar thickness weld made of Sandvik SAF 2205 duplex stainless steel (DSS). Various preheat temperatures were applied (no preheat, 63°C, 98 °C, 141 °C, 181 °C, and 214 °C) to a 2-inch thick plate that was welded to a 0.072-inch thin sheet, with a 0.125-inch standoff, using manual gas tungsten arc welding (GTAW). Welding variables (voltage, amperage, and travel speed) were recorded and thermocouples were placed along the backside ...


Photooxidation Of Biopolymers, Marlon H. Dieguez Jun 2019

Photooxidation Of Biopolymers, Marlon H. Dieguez

Materials Engineering

The lack of degradation of plastic products have imposed problems in the preservation of natural environments and their ecosystems through plastic accumulation. This collection of plastics promotes toxin exposure to wildlife, finding its way into the food chain, affecting both land and marine ecosystems. The project goal is to understand the degradation mechanisms of biodegradable materials and other comparable materials through UV radiation testing. Polylactide (PLA) films and polycarbonate (PC) films will be compared for their relative deterioration from constant UV radiation in a Q-U-V accelerated weather tester for 28 days. Five 3” by 5” samples of 14 mil thick ...


Effect Of Overaging On Tensile Properties Of 2219-T852 Aluminum, Austin Bitter, Tristan Koyamatsu Jun 2019

Effect Of Overaging On Tensile Properties Of 2219-T852 Aluminum, Austin Bitter, Tristan Koyamatsu

Materials Engineering

This project investigated the overaging performance of aluminum alloy 2219-T852 for use in high temperature applications. 2219 aluminum is an alloy containing 5.8 to 6.8 percent copper, and is classified as a high strength age hardenable alloy. The sponsor for this project, Weber Metals, hopes to use 2219 Al to replace titanium in certain applications above the thermal limits of typical high strength Al. To test its performance, they manufactured round tensile samples and delivered them in peak aged, T852 condition. These samples were then overaged at a range of times and temperatures. The times in this experiment ...


Investigation Of The Encapsulation Efficiency Of Hexanal In Y-Cyclodextrin Metal Organic Frameworks, Travis J. Lang Jun 2019

Investigation Of The Encapsulation Efficiency Of Hexanal In Y-Cyclodextrin Metal Organic Frameworks, Travis J. Lang

Materials Engineering

Nanoporous materials have been extensively studied for applications such as drug delivery and organic compound storage. The nanoporous material of this study is a metal organic framework (MOF) which is a coordination of metal ions with organic binders. The structure created by this coordination can be used to absorb organic compounds, such as plant growth regulators, and subsequently release the organic compounds over a prolonged period to extend the storage life of foods. This study is examining the encapsulation efficiency of hexanal in γ-cyclodextrin metal organic frameworks (γ-CDMOFs) as a mechanism for potential active packaging applications. γ-CDMOFs were synthesized by ...


Microstructural Transformation Of Cold-Sprayed Grcop-42 For Rocket Engine Combustion Chamber Liners, Mason Souther Jun 2019

Microstructural Transformation Of Cold-Sprayed Grcop-42 For Rocket Engine Combustion Chamber Liners, Mason Souther

Materials Engineering

Rocket engines have always relied on high-conductivity copper liners to protect structural components from extreme thermal loads produced by combustion. Forged NARloy-Z has been the material of choice for decades but increasing cost of its constituent silver and high waste in the machining process has reduced the alloy’s cost effectiveness. Aerojet Rocketdyne wants to determine the viability of cold-spray additively manufactured GRCop-42 as a replacement alloy to reduce liner cost. Screening tests were performed to observe the microstructural development and microhardness changes of cold-sprayed GRCop-42 after being subjected to multiple stages of the typical heat treatment of a combustion ...


A Study And Simulation Of Flux Induced Corrosion In Copper Tubing Used For The Distribution Of Potable Water, Daniel O. Benham Jun 2019

A Study And Simulation Of Flux Induced Corrosion In Copper Tubing Used For The Distribution Of Potable Water, Daniel O. Benham

Materials Engineering

Water side corrosion within copper plumbing can occur due to a wide variety of unwanted circumstances. Through the controlled immersion of six ¾” copper tubing samples with five utilizing a unique industry standard soldering flux, this investigation associates residual flux deposits with the initiation of pitting in copper. Water stagnation in a copper potable water distribution system, typically associated with an infrequently used faucet, is a condition highly prone to copper pitting. A test apparatus designed to produce a partially stagnant flow condition with scheduled electrolyte flushes every 3 days was developed and constructed to contain 6 test samples for ...


Compositional Optimization Of Amyloid-Graphene Oxide Nanohybrids For Biomaterials, Claire L. Drewery Jun 2019

Compositional Optimization Of Amyloid-Graphene Oxide Nanohybrids For Biomaterials, Claire L. Drewery

Materials Engineering

Amyloid nanofibrils are natural materials capable of self-assembling into precise structures with tunable functionalities, while exhibiting excellent mechanical properties. In combination with highly conductive graphene oxide (GO), the 1-D amyloid nanofibrils and 2-D nanosheets of GO can produce a robust and bio-functional nanohybrid, hypothesized to exhibit multi-domain functional properties useful for enzyme sensing, water purification, drug delivery, and tissue scaffolding applications. Here, we examine the properties of an amyloid-graphene oxide nanohybrid film made with amyloids derived from hen egg white lysozymes in an attempt to explore the diverse toolbox of amyloid derivatives and establish ideal fabrication methods and formulations of ...


Modifying Casting Parameters To Improve The High Temperature Ductility Of Investment Cast Nickel-Based Superalloy Pwa 1455, Lars Alexander Hedin, Cole Magnum Introligator Jun 2019

Modifying Casting Parameters To Improve The High Temperature Ductility Of Investment Cast Nickel-Based Superalloy Pwa 1455, Lars Alexander Hedin, Cole Magnum Introligator

Materials Engineering

PCC Structurals, an industry leader in superalloy investment castings, has observed inconsistencies in the stress rupture performance of polycrystalline nickel-based superalloy PWA 1455. PCC has changed their casting parameters to reduce the thermal gradient during cooling but have been unable to correlate these changes with an increase in stress rupture elongation. Metallographic examination of past samples indicated microstructures composed of non- equiaxed dendritic grains with mean diameter of .021 inches along the test axis. A similar study on polycrystalline superalloys has indicated that excessive superheat temperatures above the liquidus can result in large grains identical to those observed, limiting the ...


Rotating Beam Fatigue Of Forged 2219-T852 Aluminum Alloy, Julio Escamilla, Madison Reed Jun 2019

Rotating Beam Fatigue Of Forged 2219-T852 Aluminum Alloy, Julio Escamilla, Madison Reed

Materials Engineering

2219 aluminum has been used extensively in aerospace applications due to its ability to retain strength in large section thicknesses, thus making it ideal for large forgings. However, the Metallic Materials Properties Development and Standardization (MMPDS) handbook, a source of design data for aerospace industry applications, lacks information on 2219 in the T852 condition, particularly concerning the behavior of the alloy under cyclic loading conditions. Data was collected for forgings of 2219-T852 aluminum as produced by Weber Metals to determine the fatigue life of the alloy-temper combination and to assess the effects of forge thickness and orientation on fatigue life ...


Moisture Characterization Of Thermoplastics And Thermosets For Use As Matrices In Fiber Reinforced Composites, Kieran Hook, Ray Hsu Jun 2019

Moisture Characterization Of Thermoplastics And Thermosets For Use As Matrices In Fiber Reinforced Composites, Kieran Hook, Ray Hsu

Materials Engineering

Epoxy matrix composites are widely used in aerospace industry for lighter aircraft while thermoplastic-matrix composites have traditionally been underutilized despite their excellent fracture resistance, impact strength, and the ability to be recycled. Toray Advanced Composites (Morgan Hill, CA) wants to investigate the structural integrity of thermoplastic matrices in common aircraft operating environments. An experiment was conducted to observe the effect of moisture absorption on thermoplastic composites’ mechanical strength. PEEK, PPS, and PEI matrices were compared to an epoxy matrix in this experiment. Samples were submerged in 160ºF distilled water to accelerate moisture absorption. For two months, the changes in mass ...


Maximizing Poly(3-Butylthiophene-2,5-Diyl) Electrical Conductivity By Maximizing Transcrystal Growth, Edward Alexander Bicknell Jun 2019

Maximizing Poly(3-Butylthiophene-2,5-Diyl) Electrical Conductivity By Maximizing Transcrystal Growth, Edward Alexander Bicknell

Materials Engineering

Polymers are generally considered electrical insulators. Despite this, research in the mid 1970’s found that polymers consisting of a conjugated backbone structure could become electrically conductive upon doping.1 The conjugated polymer analyzed for this project was poly(3-butylthiophene-2,5-diyl) (P3BT). Transcrystals have been found as a way to promote electrical conductivity through mechanisms including π bond atomic orbital overlap and electron mobility.2 In theory, maximizing transcrystal length would also maximize P3BT electrical conductivity, increasing its applicable use in electronic devices. The goal of this project was to determine a methodological way to maximize P3BT electrical conductivity by ...


Design Of Natural Composite I-Beam For Sampe 2019, Brian Harkness Jun 2019

Design Of Natural Composite I-Beam For Sampe 2019, Brian Harkness

Honors Theses

In recent years, the demand for high performance, lightweight, fiber-reinforced composites have grown substantially. Fiberglass and carbon fiber have exemplary material properties that meet the demand and have set the industry standard for performance materials. Although these materials meet their design function, they suffer from high environmental impacts throughout their life cycle and are not cost effective to produce. Flax fiber composites have comparable properties to fiberglass but can be produced more efficiently and production requires much less energy consumption. Flax is a readily available, renewable material that will easily biodegrade once it is the end of its useful life ...


Structural Health Monitoring Of Composite Parts: A Review, Jacob Pessin Jun 2019

Structural Health Monitoring Of Composite Parts: A Review, Jacob Pessin

Honors Theses

Structural health monitoring has the potential to allow composite structures to be more reliable and safer, then by using more traditional damage assessment techniques. Structural health monitoring (SHM) utilizes individual sensor units that are placed throughout the load bearing sections of a structure and gather data that is used for stress analysis and damage detection. Statistical time based algorithms are used to analyze collected data and determine both damage size and probable location from within the structure. While traditional calculations and life span analysis can be done for structures made of isotropic materials such as steel or other metals, composites ...


Evaluation Of Tensile Properties For Selective Laser Melted 316l Stainless Steel And The Influence Of Inherent Process Features, Paul Swartz Jun 2019

Evaluation Of Tensile Properties For Selective Laser Melted 316l Stainless Steel And The Influence Of Inherent Process Features, Paul Swartz

Master's Theses and Project Reports

Optimal print parameters for additively manufacturing 316L stainless steel using selective laser melting (SLM) at Cal Poly had previously been identified. In order to further support the viability of the current settings, tensile material characteristics were needed. Furthermore, reliable performance of the as-printed material had to be demonstrated. Any influence on the static performance of parts in the as-printed condition inherent to the SLM manufacturing process itself needed to be identified. Tensile testing was conducted to determine the properties of material in the as-printed condition. So as to have confidence in the experimental results, other investigations were also conducted to ...


Implementation Of Multivariate Artificial Neural Networks Coupled With Genetic Algorithms For The Multi-Objective Property Prediction And Optimization Of Emulsion Polymers, David Chisholm Jun 2019

Implementation Of Multivariate Artificial Neural Networks Coupled With Genetic Algorithms For The Multi-Objective Property Prediction And Optimization Of Emulsion Polymers, David Chisholm

Master's Theses and Project Reports

Machine learning has been gaining popularity over the past few decades as computers have become more advanced. On a fundamental level, machine learning consists of the use of computerized statistical methods to analyze data and discover trends that may not have been obvious or otherwise observable previously. These trends can then be used to make predictions on new data and explore entirely new design spaces. Methods vary from simple linear regression to highly complex neural networks, but the end goal is similar. The application of these methods to material property prediction and new material discovery has been of high interest ...


Functionalization Of 2d-Zno For Selective Gas Sensing: First-Principles Analysis, Alaa F. M. Shaheen Jun 2019

Functionalization Of 2d-Zno For Selective Gas Sensing: First-Principles Analysis, Alaa F. M. Shaheen

Mechanical Engineering Theses

The scope of this MSc thesis is to theoretically search for suitable materials and relevant factors (e.g., dopants and catalysts) to induce gas sensing (GS) selectivity towards harmful gases such as H2, H2S, and CO2, under ambient conditions. We chose as material 2D-ZnO Honeycomb in the form of nanoribbon (ZnO-NR), which is very promising in the gas sensing applications. We employed a state-of-the-art computational method, based on a combination of the density-functional theory (DFT) and the Non-Equilibrium Green’s Functions (NEGF) formalism, which both are incorporated in Atomistic Toolkit (ATK) package. This package is famous ...