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.
Methods And Applications Of Crystal Structure Prediction
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Author : Royal Society of Chemistry
language : en
Publisher: Faraday Discussions
Release Date : 2018
Methods And Applications Of Crystal Structure Prediction written by Royal Society of Chemistry and has been published by Faraday Discussions this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018 with Crystal growth categories.
This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.
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.
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.
Structure And Bonding In Crystals
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Author : Michael O'Keeffe
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Structure And Bonding In Crystals written by Michael O'Keeffe and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Structure and Bonding in Crystals presents a new understanding of the older topics such as bond length, bond strength, and ionic radii. These concepts have been used by geochemists and geophysicists to systematize and predict phase transitions at high pressure. The final group of chapters deals with the problems of classifying complex solids and with systematic descriptions of the relationships between their structures. This book comprises 13 chapters, with the first presenting a historical perspective by Linus Pauling. The following chapters then go on to discuss quantum theory and crystal chemistry; pseudopotentials and crystal structure; quantum-defect orbital radii and the structural chemistry of simple solids; and a pseudopotential viewpoint of the electronic and structural properties of crystals. Other chapters cover elementary quantitative theory of chemical bonding; the role and significance of empirical and semiempirical correlations; theoretical probes of bonding in the disiloxy group; a comparison of experimental and theoretical bond length and angle variations; the role of nonbonded forces in crystals; molecules within infinite solids; charge density distributions; and some aspects of the ionic model of crystals. This book will be of interest to practitioners in the fields of chemistry, physics, and geology.
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.
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.
Aperiodic Crystals
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Author : Ted Janssen
language : en
Publisher: Oxford University Press
Release Date : 2018
Aperiodic Crystals written by Ted Janssen and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018 with Science categories.
Until the 1970s all materials studied consisted of periodic arrays of unit cells, or were amorphous. A new class of solid state matter called aperiodic crystals has since been uncovered. It is a long range ordered structure, but without lattice periodicity. It is found in a wide range of materials: organic and anorganic compounds, minerals (including a substantial portion of the earths crust), and metallic alloys, under various pressures and temperatures. Because of the lack of periodicity, the usual techniques for the study of structure and physical properties no longer work, and new techniques have to be developed. This book deals with the characterisation of the structure, the structure determination and the study of the physical properties, especially dynamical and electronic properties of aperiodic crystals. The treatment is based on a description in a space with more dimensions than three, the so-called superspace. This allows us to generalise the standard crystallography and to look differently at the dynamics. The three main classes of aperiodic crystals, modulated phases, incommensurate composites and quasicrystals are treated from a unified point of view, which stresses similarities of the various systems. The book assumes as a prerequisite a knowledge of the fundamental techniques of crystallography and the theory of condensed matter, and covers the literature at the forefront of the field. Since the first edition of this book in 2007, the field of aperiodic crystals has developed considerably, with the discovery of new materials and new structures. Progress has been made in structure determination, in the interpretation and understanding of the structural characteristics and in the calculation of electrons and phonons. This new edition reflects these new developments, and it includes discussions of natural quasicrystals, incommensurate magnetic and multiferroic structures, photonic and mesoscopic quasicrystals. The second edition also includes a number of new exercises that give the reader an opportunityt to check their understanding of the material.
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.