First Principles Prediction Of Structures And Properties In Crystals
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First Principles Prediction Of Structures And Properties In Crystals
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Author : Dominik Kurzydlowsk
language : en
Publisher: MDPI
Release Date : 2019-10-25
First Principles Prediction Of Structures And Properties In Crystals written by Dominik Kurzydlowsk and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-10-25 with Science categories.
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.
First Principles Prediction Of Structures And Properties In Crystals
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Author : Dominik Kurzydlowski
language : en
Publisher:
Release Date : 2019
First Principles Prediction Of Structures And Properties In Crystals written by Dominik Kurzydlowski and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Electronic books categories.
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.
Prediction And Calculation Of Crystal Structures
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Author : Sule Atahan-Evrenk
language : en
Publisher: Springer
Release Date : 2014-05-06
Prediction And Calculation Of Crystal Structures written by Sule Atahan-Evrenk and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-05-06 with Science categories.
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Machine Learning Accelerated First Principles Predictions Of The Stability And Mechanical Properties Of L12 Strengthened Cobalt Based Superalloys
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Author : Shengkun Xi
language : en
Publisher: OAE Publishing Inc.
Release Date : 2022-09-20
Machine Learning Accelerated First Principles Predictions Of The Stability And Mechanical Properties Of L12 Strengthened Cobalt Based Superalloys written by Shengkun Xi and has been published by OAE Publishing Inc. this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-20 with Technology & Engineering categories.
As promising next-generation candidates for applications in aero-engines, L12-strengthened cobalt (Co)-based superalloys have attracted extensive attention. However, the L12 strengthening phase in first-generation Co-Al-W-based superalloys is metastable, and both its solvus temperature and mechanical properties still need improvement. Therefore, it is necessary to discover new L12-strengthened Co-based superalloy systems with a stable L12 phase by exploring the effect of alloying elements on their stability. Traditional first-principles calculations are capable of providing the crystal structure and mechanical properties of the L12 phase doped by transition metals but suffer from low efficiency and relatively high computational costs. The present study combines machine learning (ML) with first-principles calculations to accelerate crystal structure and mechanical property predictions, with the latter providing both the training and validation datasets. Three ML models are established and trained to predict the occupancy of alloying elements in the supercell and the stability and mechanical properties of the L12 phase. The ML predictions are evaluated using first-principles calculations and the accompanying data are used to further refine the ML models. Our ML-accelerated first-principles calculation approach offers more efficient predictions of the crystal structure and mechanical properties for Co-V-Ta- and Co-Al-V-based systems than the traditional counterpart. This approach is applicable to expediting crystal structure and mechanical property calculations and thus the design and discovery of other advanced materials beyond Co-based superalloys.
Pharmaceutical Salts And Co Crystals
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Author : Johan Wouters
language : en
Publisher: Royal Society of Chemistry
Release Date : 2011-11-04
Pharmaceutical Salts And Co Crystals written by Johan Wouters and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-11-04 with Medical categories.
From crystal structure prediction to totally empirical screening, the quest for new crystal forms has become one of the most challenging issues in the solid state science and particularly in the pharmaceutical world. In this context, multi-component crystalline materials like co-crystals have received renewed interest as they offer the prospect of optimized physical properties. As illustrated in this first book_ entirely dedicated to this emerging class of pharmaceutical compounds_ the outcome of such endeavours into crystal engineering have demonstrated clear impacts on production, marketing and intellectual property protection of active pharmaceutical ingredients (APIs). Indeed, co-crystallization influences relevant physico-chemical parameters (such as solubility, dissolution rate, chemical stability, melting point, hygroscopicity, à) and often offers solids with properties superior to those of the free drug. Combining both reports of the latest research and comprehensive overviews of basic principles, with contributions from selected experts in both academia and industry, this unique book is an essential reference, ideal for pharmaceutical development scientists and graduate students in pharmaceutical science.
Organic Crystal Engineering
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Author : Edward R. T. Tiekink
language : en
Publisher: John Wiley & Sons
Release Date : 2010-01-15
Organic Crystal Engineering written by Edward R. T. Tiekink and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-01-15 with Science categories.
Organic Crystal Engineering provides reviews of topics in organic crystal engineering that will be of interest to all researchers in molecular solid-state chemistry. Specialist reviews written by internationally recognized researchers, drawn from both academia and industry, cover topics including crystal structure prediction features, polymorphism, reactions in the solid-state, designing new arrays and delineating prominent intermolecular forces for important organic molecules.
Crystal Chemistry Of Zinc Cadmium And Mercury
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Author : Matthias Weil
language : en
Publisher: MDPI
Release Date : 2019-04-02
Crystal Chemistry Of Zinc Cadmium And Mercury written by Matthias Weil and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-02 with Science categories.
This Special Issue deals with crystal–chemical aspects of the zinc triad elements, thereby spanning a broad range from alloys, metal–organic compounds, and ionic compounds, through to molecular species.
Lbl Research Review
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Author :
language : en
Publisher:
Release Date : 1988
Lbl Research Review written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1988 with Nuclear energy categories.
Theoretical Chemistry For Advanced Nanomaterials
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Author : Taku Onishi
language : en
Publisher: Springer Nature
Release Date : 2020-02-03
Theoretical Chemistry For Advanced Nanomaterials written by Taku Onishi and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-02-03 with Science categories.
This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.
Bibliography
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Author : Pierre Villars
language : en
Publisher: Walter de Gruyter
Release Date : 2012-12-21
Bibliography written by Pierre Villars and has been published by Walter de Gruyter this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-21 with Science categories.
By browsing about 10 000 000 scientific articles of over 200 major journals mainly in a 'cover to cover approach' some 200 000 publications were selected. The extracted data is part of the following fundamental material research fields: crystal structures (S), phase diagrams (also called constitution) (C) and the comprehensive field of intrinsic physical properties (P). This work has been done systematically starting with the literature going back to 1900. The above mentioned research field codes (S, C, P) as well as the chemical systems investigated in each publication were included in the present work. The aim of the Inorganic Substances Bibliography is to provide researchers with a comprehensive compilation of all up to now published scientific publications on inorganic systems in only three handy volumes.