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Dissertations / Theses on the topic 'Multi-functional Metal Organic Frameworks'

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Published: 7 September 2023

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1

Cadman, Laura. "Multi-component metal-organic frameworks." Thesis, University of Bath, 2017. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.723319.

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The synthesis of metal-organic frameworks (MOFs) with new structures and multi-functional pore environments is an area of growing research interest. One route to forming materials of this kind is through the synthesis of multi-component MOFs, which may include multiple organic ligand types or metals in the framework. This thesis presents new examples of multi-component MOFs which aim to demonstrate how this approach affects the properties of the resulting frameworks. Chapter 1 details the terminology surrounding metal-organic frameworks and includes a review of the literature. The overall aims

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2

Kearns, Eleanor Rose. "Multi-stimuli Metal-organic frameworks and their composites." Thesis, The University of Sydney, 2022. https://hdl.handle.net/2123/29561.

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Metal-Organic Frameworks (MOFs) are a versatile class of materials. Their high surface area combined with the functionality of their constituent organic ligands make them suitable for a wide range of applications. In their scale-up to industry level uses, MOFs face several roadblocks. The largest of these obstacles are large-scale green syntheses of MOFs and processing the polycrystalline powders into useable forms. This thesis examines structure-activity relationships in a family of TTF-based MOFs, and presents a green synthesis for UiO-66-NH2. Finally, 3D-printing will be examined as a metho

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3

Carson, Fabian. "Development of Metal–Organic Frameworks for Catalysis : Designing Functional and Porous Crystals." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-115819.

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Metal–organic frameworks, or MOFs, have emerged as a new class of porous materials made by linking metal and organic units. The easy preparation, structural and functional tunability, ultrahigh porosity, and enormous surface areas of MOFs have led to them becoming one of the fastest growing fields in chemistry. MOFs have potential applications in numerous areas such as clean energy, adsorption and separation processes, biomedicine, and sensing. One of the most promising areas of research with MOFs is heterogeneous catalysis. This thesis describes the design and synthesis of new, carboxylate-ba

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Ryder, Matthew. "Physical phenomena in metal-organic frameworks : mechanical, vibrational, and dielectric response." Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:c7a51278-19d7-45ae-825a-bac8040775a7.

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This thesis entails the utilisation of ab initio density functional theory (DFT) in conjunction with neutron and synchrotron spectroscopy to study the mechanical, vibrational, and dielectric response of metal-organic framework (MOF) materials at the molecular level. MOFs are crystalline materials with nanoscale porosity, which have garnered immense scientific and technological interest for a wide variety of innovative engineering applications. One part of the thesis involves using low-frequency lattice vibrations to characterise the various physical motions that are possible for framework mate

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5

Nouar, Farid. "Design, Synthesis and Post-Synthetic Modifications of Functional Metal-Organic Materials." Scholar Commons, 2010. https://scholarcommons.usf.edu/etd/1725.

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Porous solids are a class of materials of high scientific and technological significance. Indeed, they have the ability to interact with atoms, ions or molecules not only at their surface but also throughout the bulk of the solid. This ability places these materials as a major class involved in many applications such as gas storage and separation, catalysis, drug delivery and sensor technology. Metal-Organic Materials (MOMs) or coordination polymers (CPs) are crystalline compounds constructed from metal ions or clusters and organic components that are linked via coordination bonds to form zero

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6

Lifshits, Liubov Mikhaylovna. "A supramolecular approach for engineering functional solid-state chromophore arrays within metal-organic materials." Bowling Green State University / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1460155929.

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7

Das, Anita. "Metal- Organic Frameworks as a Platform for Elucidating the Effects of Functional Sites on CO2 Interaction." Thesis, The University of Sydney, 2015. http://hdl.handle.net/2123/13813.

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This thesis reports an investigation into metal-organic frameworks (MOFs) as candidate solid-state carbon dioxide capture materials. The modulation of CO2 uptake and heat of adsorption (|Qst|) were explored in response to the systematic variation of pore size, surface area and/or functionalisation in a range of targeted MOFs. Chapter 3 exploits ligand design and targeted MOF synthesis. Functionalised ligands based on the 4,4′-biphenyldicarboxylate core were generated through facile synthetic routes and incorporated into known MOF topologies, including the cubic UiO topology, the pillared paddl

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8

Epp, Konstantin [Verfasser], Roland A. [Akademischer Betreuer] Fischer, Vos Dirk [Gutachter] De, and Roland A. [Gutachter] Fischer. "Metalloporphyrin-based Metal-Organic Frameworks as Multi-Functional Heterogeneous Catalysts / Konstantin Epp ; Gutachter: Dirk De Vos, Roland A. Fischer ; Betreuer: Roland A. Fischer." München : Universitätsbibliothek der TU München, 2019. http://d-nb.info/1188408879/34.

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9

Penley, Drace Robert. "Multi-Layer Connectivity-Based Atom Contribution Method for Charge Assignments in Metal-Organic Frameworks (MOFs)." The Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1555599813789541.

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10

Elsaidi, Sameh Khamis. "Crystal Engineering of Functional Metal-Organic Material Platforms for Gas Storage and Separation Applications." Scholar Commons, 2014. https://scholarcommons.usf.edu/etd/5417.

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Metal-organic materials (MOMs) represent a unique class of porous materials that captured a great scientific interest in various fields such as chemical engineering, physics and materials science. They are typically assembled from metal ions or metal clusters connected by multifunctional organic ligands. They represent a wide range of families of materials that varied from 0D to 3D networks: the discrete (0D) structures exemplified by metal-organic polyhedra (MOPs), cubes and nanoballs while the polymeric 1D, 2D and 3D structures exemplified by coordination polymers (CPs). Indeed, the porous 3

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11

Cliffe, Matthew James. "Disorder and defects in functional molecular frameworks." Thesis, University of Oxford, 2015. http://ora.ox.ac.uk/objects/uuid:cd827bc8-b3dd-4fda-bdb8-f0dc893d66c2.

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This Thesis explores the role of structural defects and disorder and their relationship to experimental data, with a particular emphasis on molecular framework materials. The question of how we can build atomistic models of amorphous materials from experimental data without needing to make system-specific assumptions is addressed. The role of 'structural invariance', <i>i.e.</i> the limited range of distinct local atomic environments within a material, as a restraint within reverse Monte Carlo refinement (RMC) is investigated. The operation of these invariance restraints operate is shown to be

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12

Cairns, Amy J. "Structural Diversity in Crystal Chemistry: Rational Design Strategies Toward the Synthesis of Functional Metal-Organic Materials." Scholar Commons, 2010. http://scholarcommons.usf.edu/etd/3455.

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Metal-Organic Materials (MOMs) represent an important class of solid-state crystalline materials. Their countless attractive attributes make them uniquely suited to potentially resolve many present and future utilitarian societal challenges ranging from energy and the environment, all the way to include biology and medicine. Since the birth of coordination chemistry, the self-assembly of organic molecules with metal ions has produced a plethora of simple and complex architectures, many of which possess diverse pore and channel systems in a periodic array. In its infancy however this field was

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13

Sava, Dorina F. "Quest Towards the Design and Synthesis of Functional Metal-Organic Materials: A Molecular Building Block Approach." Scholar Commons, 2009. https://scholarcommons.usf.edu/etd/5.

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The design of functional materials for specific applications has been an ongoing challenge for scientists aiming to resolve present and future societal needs. A burgeoning interest was awarded to developing methods for the design and synthesis of hybrid materials, which encompass superior functionality via their multi-component system. In this context, Metal-Organic Materials (MOMs) are nominated as a new generation of crystalline solid-state materials, proven to provide attractive features in terms of tunability and versatility in the synthesis process. In strong correlation with their struct

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14

Yadnum, Sudarat. "Tailoring complex heterogeneous metal-organic framework structures." Thesis, Bordeaux, 2014. http://www.theses.fr/2014BORD0299/document.

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Dans cette thèse, de nouvelles stratégies pour la préparation de matériaux de type Metal-Organic-Frameworks (MOF) ont été étudiés et développés. L’électrodeposition bipolaire indirecte (IBED) a été utilisé pour préparer ZIF-8 et HKUST-1 sur des substrats métalliques de façon simple et avec une sélectivité spatiale. Ce concept devrait pouvoir être généralisée pour la synthèse de nombreux autres composés MOF, permettant ainsi une synthèse pas chère et verte, conduisant à de nouvelles générations de composites de type Janus basés sur des MOFs. En outre, des électrodes avec une structure hiérarchi

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15

Salomon, William. "Incorporation de polyoxométallates dans des matériaux hybrides de type MOFs pour des applications en magnétisme et en électrocatalyse." Thesis, Université Paris-Saclay (ComUE), 2016. http://www.theses.fr/2016SACLV124/document.

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Différents matériaux hybrides à base de polyoxométallates (POMs) ont été synthétisés au cours de cette thèse. Dans un premier type de matériaux, appelé POM@MOF, des POMs sont incorporés au sein des cavités poreuses d'un Metal-Organic-Framework (MOF). Ces matériaux ont été synthétisés par une méthode d'imprégnation en milieu aqueux ou par synthèse directe en conditions solvothermales. Ils ont ensuite été caractérisés de manière approfondie. La stabilité ou l'évolution des polyoxométallates lors de l'incorporation dans le MOF étant chaque fois parfaitement établie. Les matériaux POM@MOFs ont ens

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16

Schoedel, Alexander. "[M3(μ3-O)(O2CR)6] and Related Trigonal Prisms: Versatile Molecular Building Blocks for 2-Step Crystal Engineering of Functional Metal-Organic Materials". Scholar Commons, 2014. https://scholarcommons.usf.edu/etd/5121.

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Metal-organic materials (MOMs) assembled from metal-based building blocks and organic linkers have attracted much interest due to their large pore dimensions and their enormous structural diversity. In comparison to their inorganic counterparts (zeolites), these crystalline materials can be easily modified to tailor pore dimensions and functionality for specifically targeted properties. The work presented herein encompasses the development of a synthetic 2-step process for the construction of novel families of MOMs or 'platforms' and allow us exquisite design and control over the resulting net

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17

Khaletskaya, Kira [Verfasser], Roland A. [Gutachter] Fischer, and Tendeloo Gustaaf [Gutachter] Van. "Functional metal-organic frameworks : from bulk to surface engineered properties / Kira Khaletskaya ; Gutachter: Roland A. Fischer, Gustaaf Van Tendeloo ; Fakultät für Chemie und Biochemie." Bochum : Ruhr-Universität Bochum, 2015. http://d-nb.info/1227707568/34.

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18

Mayer, David Christian [Verfasser], Roland A. [Akademischer Betreuer] Fischer, Roland A. [Gutachter] Fischer, Jürgen [Gutachter] Hauer, and Christof [Gutachter] Wöll. "Contributions to Multi-Photon Absorption in Metal-Organic Frameworks / David Christian Mayer ; Gutachter: Roland A. Fischer, Jürgen Hauer, Christof Wöll ; Betreuer: Roland A. Fischer." München : Universitätsbibliothek der TU München, 2020. http://d-nb.info/1224047052/34.

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19

Hante, Inke [Verfasser], Roland A. [Gutachter] Fischer, and Shin-ichiro [Gutachter] Noro. "Functional metal-organic frameworks : targeted design and modification of advanced properties of MOFs \(\it via\) organic linker funcionalisation / Inke Hante ; Gutachter: Roland A. Fischer, Shin-ichiro Noro ; Fakultät für Chemie und Biochemie." Bochum : Ruhr-Universität Bochum, 2017. http://d-nb.info/1150509422/34.

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20

Kozachuk, Olesia [Verfasser], Roland A. [Gutachter] Fischer, and Martin [Gutachter] Muhler. "Advanced functional materials based on metal-organic frameworks : elaboration of redox-active & mixed-component "defekt engineered" MOFs / Olesia Kozachuk ; Gutachter: Roland A. Fischer, Martin Muhler ; Fakultät für Chemie und Biochemie." Bochum : Ruhr-Universität Bochum, 2014. http://d-nb.info/1231542330/34.

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21

Schneider, Christian [Verfasser], Roland A. [Akademischer Betreuer] Fischer, Thomas [Gutachter] Weitz, Mark D. [Gutachter] Allendorf, and Roland A. [Gutachter] Fischer. "Retrofitting Metal-Organic Frameworks : TCNQCu₃BTC₂ as a Case Study for Functional Material Design / Christian Schneider ; Gutachter: Thomas Weitz, Mark D. Allendorf, Roland A. Fischer ; Betreuer: Roland A. Fischer." München : Universitätsbibliothek der TU München, 2019. http://d-nb.info/120329994X/34.

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Schneider, Christian Verfasser], Roland A. [Akademischer Betreuer] [Fischer, Thomas Gutachter] Weitz, Mark D. [Gutachter] [Allendorf, and Roland A. [Gutachter] Fischer. "Retrofitting Metal-Organic Frameworks : TCNQCu₃BTC₂ as a Case Study for Functional Material Design / Christian Schneider ; Gutachter: Thomas Weitz, Mark D. Allendorf, Roland A. Fischer ; Betreuer: Roland A. Fischer." München : Universitätsbibliothek der TU München, 2019. http://nbn-resolving.de/urn:nbn:de:bvb:91-diss-20190807-1516469-1-8.

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23

Schneider, Christian Verfasser], Roland A. [Akademischer Betreuer] Fischer, Thomas [Gutachter] Weitz, Mark D. [Gutachter] [Allendorf, and Roland A. [Gutachter] Fischer. "Retrofitting Metal-Organic Frameworks : TCNQCu₃BTC₂ as a Case Study for Functional Material Design / Christian Schneider ; Gutachter: Thomas Weitz, Mark D. Allendorf, Roland A. Fischer ; Betreuer: Roland A. Fischer." München : Universitätsbibliothek der TU München, 2019. http://d-nb.info/120329994X/34.

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24

Cragg-Hine, Ian. "Early main group metal complexes of multi-functional organic molecules." Thesis, University of Cambridge, 1995. https://www.repository.cam.ac.uk/handle/1810/271932.

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25

Eubank, Jarrod F. "Rational synthesis toward the design of functional metal-organic materials." [Tampa, Fla] : University of South Florida, 2008. http://purl.fcla.edu/usf/dc/et/SFE0002408.

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26

Tu, Min [Verfasser], Roland A. [Akademischer Betreuer] Fischer, and Mark D. [Akademischer Betreuer] Allendorf. "Engineering functional metal-organic framework thin film devices / Min Tu. Gutachter: Roland A. Fischer ; Mark D. Allendorf." Bochum : Ruhr-Universität Bochum, 2016. http://d-nb.info/1095884514/34.

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27

Mohebbi, Elaheh. "Surface supported supramolecular architectures: an experimental and modeling study." Doctoral thesis, Università degli studi di Padova, 2019. http://hdl.handle.net/11577/3427304.

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L’auto-organizzazione di molecole organiche su superfici solide è uno degli approcci più diffusi per la creazione di architetture supramolecolari supportate di dimensioni controllate e con proprietà innovative. L’uso combinato di differenti interazioni di natura non covalente adsorbato–adsorbato e adsorbato–substrato consente infatti la modulazione dell’associazione di specie distinte in modo quasi altrettanto accurato che nei sistemi biologici, fonte primaria di ispirazione per ciò che può essere realizzato artificialmente. Il consenso sull’uso d’interazioni intermolecolari estese non covalen

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Bétard, Angélique [Verfasser], Roland A. [Gutachter] Fischer, and Nils [Gutachter] Metzler-Nolte. "Growth and chemistry of metal-organic framework thin films : toward functional coatings / Angélique Bétard ; Gutachter: Roland A. Fischer, Nils Metzler-Nolte ; Fakultät für Chemie und Biochemie." Bochum : Ruhr-Universität Bochum, 2013. http://d-nb.info/1201551463/34.

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29

Dawson, Daniel M. "Combined theoretical and experimental investigations of porous crystalline materials." Thesis, University of St Andrews, 2014. http://hdl.handle.net/10023/7053.

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This thesis combines solid-state nuclear magnetic resonance (NMR) spectroscopy, X-ray diffraction (XRD), chemical synthesis, isotopic enrichment and density-functional theory (DFT) calculations to provide insight into a number of microporous materials. The first class of materials studied is metal-organic frameworks (MOFs), where the presence of paramagnetic ions has a range of effects on the ¹³C NMR spectra, depending on the nature of the ligand-metal interactions. For the Cu²⁺-based MOFs, HKUST-1 and STAM-1, the assignment of the NMR spectra is non-intuitive, and unambiguous assignment requi

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Li, Pei-Syuan, and 李佩璇. "Synthesis of Isostructural Metal-Organic Frameworks with Various Metal and Functional Groups." Thesis, 2014. http://ndltd.ncl.edu.tw/handle/m5b8e5.

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碩士<br>中原大學<br>化學研究所<br>102<br>In section one, isostructural synthesis and ligand-fuctinonalization are used as strategies for the solvothermal reactions of two porous metal-organic framework (MOFs) of [Zr(OH)(SDC)] (1) and [Zr(OH)(NO2-SDC)] (2) (H2SDC = 4,4'- stilbenedicarboxylic acid; NO2-H2SDC = 2,2'-dinitro-4,4'- stilbenedicarboxylic acid). In section two, the isostructural solvothermal reactions of benzenedicarboxylic acid (H2BDC) and 2-aminoterephthalic acid (NH2-H2BDC) are achieved by different ratios of NH2-H2BDC/H2BDC (0%、12.5%、25%、50%) and trivalent metal (M3+) ions. The series of pro

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Chen, Chih-Wei, and 陳智偉. "Synthesis of Isostructural Metal-Organic Frameworks with Nitro Functional Groups." Thesis, 2016. http://ndltd.ncl.edu.tw/handle/12292582280616526840.

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碩士<br>中原大學<br>化學研究所<br>104<br>In this study, four series of metal-organic frameworks (MOFs) were synthesized by the reactions of mixed organic ligands and trivalent metal (M3+) ions. The mixed organic ligands contain benzenedicarboxylic acid (H2BDC) and 2-nitroterephthalic acid (NO2-H2BDC) with various ratio of NO2-H2BDC/H2BDC by 0%, 10%, 30% and 50%. The presented chemical formula of four series are listed as follows: NO2-MIL68 (Al)……………………(1) NO2-MIL68 (Ga)……………………(2) NO2-MIL68 (In) ……………………(3) NO2-MIL68 (V) .……………………(4) These MOFs were fu

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Thiam, Zeynabou. "Functional Metal Organic Frameworks for Surface Organometallic Chemistry and Carbon Conversion." Diss., 2021. http://hdl.handle.net/10754/669735.

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Abstract: Metal-Organic Frameworks (MOFs) are a class of highly porous, hybrid, functional and crystalline extended coordination compounds. Their exceptional properties renders them ideal for a wide range of applications including gas storage and catalysis. Especially for catalysis, MOFs are receiving attention as well-defined supports for organometallic heterogeneous catalysis with noticeably the post-synthetic grafting of transition metal complexes on secondary building units (SBU) containing hydroxides moieties. The objective of this dissertation is to explore the synthesis, reactivity and

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C, Atzori. "Novel Ce3+ and Ce4+ Metal-Organic Frameworks: a multi-technique characterization." Doctoral thesis, 2018. http://hdl.handle.net/2318/1692942.

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The present thesis concerns the core activities of my three years of PhD studies: the synthesis of novel Metal-Organic Frameworks (MOFs) and their characterization using a multi-technique approach. The activities of my laboratory (NIS center at the Università di Torino) are focused on the characterization of materials and their surfaces using a wide range of techniques, mainly spectroscopies. In order to develop the synthetic skills required for the present research I spent a period of 3 months abroad in the laboratory of Prof. Stock in Kiel (Germany), whose research interests are mainly devot

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Gagnon, Kevin James. "Crystalline Metal-Organic Frameworks Based on Conformationally Flexible Phosphonic Acids." Thesis, 2013. http://hdl.handle.net/1969.1/151137.

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The goal of the work described in this dissertation was to investigate the structure of metal phosphonate frameworks which were composed of conforma-tionally flexible ligands. This goal was achieved through investigating new syn-thetic techniques, systematically changing structural aspects (i.e. chain length), and conducting in situ X-ray diffraction experiments under non-ambient condi-tions. First, the use of ionic liquids in the synthesis of metal phosphonates was in-vestigated. Reaction systems which had previously been studied in purely aqueous synthetic media were reinvestigated with the

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Makal, Trevor Arnold. "Pendant Functional Groups in Metal-Organic Frameworks - Effects on Crystal Structure, Stability, and Gas Sorption Properties." Thesis, 2013. http://hdl.handle.net/1969.1/149331.

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The primary goal of this research concerns the synthesis and characterization of metal-organic frameworks (MOFs) grafted with pendant alkyl substituents to enhance stability and gas sorption properties for use in clean-energy related technologies. Initially, the focus of this work was on the synthesis and comparison of two isostructural MOFs built upon octahedral secondary building blocks; one with no alkyl substituents, and its dimethyl-substituted counterpart. The dimethyl-substituents are observed to enhance the stability of the framework, resulting in high Langmuir surface area (4859 m2 g-

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Alezi, Dalal. "Reticular Chemistry and Metal-Organic Frameworks: Design and Synthesis of Functional Materials for Clean Energy Applications." Diss., 2017. http://hdl.handle.net/10754/625043.

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Gaining control over the assembly of crystalline solid-state materials has been significantly advanced through the field of reticular chemistry and metal organic frameworks (MOFs). MOFs have emerged as a unique modular class of porous materials amenable to a rational design with targeted properties for given applications. Several design approaches have been deployed to construct targeted functional MOFs, where desired structural and geometrical attributes are incorporated in preselected building units prior to the assembly process. This dissertation illustrates the merit of the molecular buil

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Chang, Yu-Tzu, and 張育慈. "Syntheses, Characterizations and Functional Properties of Nanoporous Frameworks of Organic-inorganic Hybrid Metal Phosphates and Phosphites." Thesis, 2018. http://ndltd.ncl.edu.tw/handle/4ykmdd.

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Tarzia, Andrew. "Computational Screening and Analysis of Functional Porous Materials." Thesis, 2019. http://hdl.handle.net/2440/120096.

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Functional porous materials are a class of materials that have found use in many industrial applications. In particular, extended framework materials, such as metal–organic frameworks (MOFs) and porous aromatic frameworks (PAFs), which are the subject of this thesis, show significant promise for applications including gas storage and separations, catalysis, drug delivery, microelectronics and sensing. This broad scope of applications stems from the immense chemical diversity afforded by their modular bottom-up synthesis and design. Additionally, the rational choice of building blocks allows fo

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Lee, Li-Wei, and 李立偉. "Self-Assembly, Structures, Gas Adsorption and Applications of Porous Metal–Organic Frameworks Constructed from Multi-pyridyl Ligands." Thesis, 2016. http://ndltd.ncl.edu.tw/handle/5tfebp.

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博士<br>國立中央大學<br>材料科學與工程研究所<br>104<br>In this thesis, a series of porous metal–organic framework (MOFs) were synthesized by reacting rigid multi-pyridyl ligands, various dicarboxylate ligands and d10 metal ions (Zn2+ and Cd2+) under mild reaction conditions. The structures of these compounds range from one dimensional single-walled nanotubes, and two dimensional layers to three dimensional networks. The structure of the compounds {[Zn2(azpy)(aip)2]·2DMF}n (1), {[Zn2(dipytz)(aip)2]·DMF·MeOH}n (2), and {[Zn2(tpim)(aip)2]·2.5DMF·2H2O}n (3) assume a two-dimensional pillared-bilayer framework with 1

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Alamer, Badriah. "Design, Synthesis and Characterization of Functional Metal-Organic Framework Materials." Thesis, 2015. http://hdl.handle.net/10754/565110.

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Over the past few decades, vast majority of industrial and academic research throughout the world has witnessed the emergence of materials that can serve as ideal candidates for potential utility in desired applications, and these materials are known as Metal Organic Framework (MOFs). This exceptional new family of porous materials is fabricated by linkage of metal ions or clusters and organic linkers via strong bonds. MOFs have been awarded with remarkable interest and widely studied due to their inherent structural methodology (e.g. use of various metals, expanded library of organic building

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Bhat, Soumya S. "First-Principles Studies of Point Defects and Phase Transformations in Materials." Thesis, 2014. http://etd.iisc.ac.in/handle/2005/3022.

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The functional and mechanical properties of a material are often determined by the defects in them. A thorough understanding of the relationship between the defects and the properties allows for tailoring a material’s properties into the desired combinations. Amongst the different classes of defects, experimental identification of point defects is typically difficult and indirect, usually requiring an ingenious combination of different techniques. In this context, first-principles calculations, complemented with experiments, offer insights into the formation of defects and their role in proper

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Bhat, Soumya S. "First-Principles Studies of Point Defects and Phase Transformations in Materials." Thesis, 2014. http://hdl.handle.net/2005/3022.

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The functional and mechanical properties of a material are often determined by the defects in them. A thorough understanding of the relationship between the defects and the properties allows for tailoring a material’s properties into the desired combinations. Amongst the different classes of defects, experimental identification of point defects is typically difficult and indirect, usually requiring an ingenious combination of different techniques. In this context, first-principles calculations, complemented with experiments, offer insights into the formation of defects and their role in proper

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