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First-Principles Prediction of Structures and Properties in Crystals

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ISBN: 9783039216703 9783039216710 Year: Pages: 128 DOI: 10.3390/books978-3-03921-671-0 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-12-09 16:10:12
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Abstract

The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

Manufacturing and Application of Stainless Steels

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ISBN: 9783039286508 / 9783039286515 Year: Pages: 260 DOI: 10.3390/books978-3-03928-651-5 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- General and Civil Engineering --- Mining and Metallurgy
Added to DOAB on : 2020-06-09 16:38:57
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Stainless steels represent a quite interesting material family, both from a scientific and commercial point of view, following to their excellent combination in terms of strength and ductility together with corrosion resistance. Thanks to such properties, stainless steels have been indispensable for the technological progress during the last century and their annual consumption increased faster than other materials. They find application in all these fields requiring good corrosion resistance together with ability to be worked into complex geometries. Despite to their diffusion as a consolidated materials, many research fields are active regarding the possibility to increase stainless steels mechanical properties and corrosion resistance by grain refinement or by alloying by interstitial elements. At the same time innovations are coming from the manufacturing process of such a family of materials, also including the possibility to manufacture them starting from metals powder for 3D printing. The Special Issue scope embraces interdisciplinary work covering physical metallurgy and processes, reporting about experimental and theoretical progress concerning microstructural evolution during processing, microstructure-properties relations, applications including automotive, energy and structural.

Biomaterials and Implant Biocompatibility

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ISBN: 9783039282166 9783039282173 Year: Pages: 420 DOI: 10.3390/books978-3-03928-217-3 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Physics (General) --- Science (General)
Added to DOAB on : 2020-04-07 23:07:09
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The scientific advances in life sciences and engineering are constantly challenging, expanding, and redefining concepts related to the biocompatibility and safety of medical devices. New biomaterials, new products, and new testing regimes are being introduced to

Keywords

carbonate apatite --- hydroxyapatite --- ?-tricalcium phosphate --- artificial bone substitute --- crystallite size --- dissolution rate --- hybrid dog --- bone levels --- dental implants --- neck design --- soft tissue dimensions --- peri-implantitis --- biofilm --- dental implants --- in vitro model --- MSN --- biopolymer --- drug delivery system --- in vitro kinetic studies --- articular cartilage defect --- bioplolymers --- C-reactive protein --- haptoglobin --- in vivo testing --- serum amyloid A --- serum protein fractions --- sheep --- contact lens --- materials --- biomedical implant --- smart dentin grinder --- autogenous particulate dentin graft --- tooth graft --- ground teeth --- human teeth --- bone grafts --- autologous graft --- dolomitic marble --- seashell --- CaCO3 derived-calcium phosphates --- modulated synthesis set-up --- SEM --- image analysis --- pre-osteoblasts --- titanium implants --- dental implants --- antibacterial coating --- gentamicin --- silver --- zinc --- cytotoxicity --- MC3T3-E1 --- Staphylococcus aureus --- plasma chemical oxidation --- bone infection --- local drug delivery --- bone graft --- demineralized bone matrix --- gentamicin --- regeneration --- colon cancer cells --- copper ions --- hydrogel sphere --- sodium alginate --- polyethyleneimine --- surface modification --- biocompatible metals --- coating techniques --- hydroxyapatite --- real-time live-cell imaging technology --- in vitro study --- biocompatibility --- 3D printing --- flow cytometry --- adipogenic mesenchymal stem cells --- porous SHS TiNi --- biocompatibility --- rheological similarity --- corrosion resistance --- bone substitution --- superparamagnetic scaffold --- composite --- laser direct writing --- static magnetic field --- extracellular matrix mineralization --- bone tissue engineering --- three-dimensional co-culture --- osteoblast --- endothelial cell --- microfiber scaffold --- osteogenesis --- angiogenesis --- tissue engineering --- diamond nanoparticles --- fish gelatin --- adipose-derived stem cells --- biocompatibility --- spaced TiO2 nanotubes --- osteoblast --- cell adhesion and morphology --- cell proliferation --- osteogenic differentiation --- protein–polymer matrices --- nanowelding --- single-walled carbon nanotubes --- point defects --- absorption --- laser radiation --- cell membrane --- mesenchymal stem cells --- osteogenic differentiation --- lactoferrin --- polymer composite --- bioceramics --- in vitro testing --- hydroxyapatite --- angiogenesis --- osteogenesis --- signaling pathways --- microRNA --- bioceramics --- bioactive glass --- hydroxyapatite --- root canal sealer --- bioactive glass --- mechanism --- caries --- review

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