Predictions Of Crystal Structures From First Principles
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Author | : Dominik Kurzydlowsk |
Publisher | : MDPI |
Total Pages | : 128 |
Release | : 2019-10-25 |
Genre | : Science |
ISBN | : 3039216708 |
Download First-Principles Prediction of Structures and Properties in Crystals Book in PDF, Epub and Kindle
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.
Author | : Sule Atahan-Evrenk |
Publisher | : Springer |
Total Pages | : 299 |
Release | : 2014-05-06 |
Genre | : Science |
ISBN | : 331905774X |
Download Prediction and Calculation of Crystal Structures Book in PDF, Epub and Kindle
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.
Author | : Royal Society of Chemistry |
Publisher | : Faraday Discussions |
Total Pages | : 668 |
Release | : 2018 |
Genre | : Crystal growth |
ISBN | : 9781788011709 |
Download Methods and Applications of Crystal Structure Prediction Book in PDF, Epub and Kindle
This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.
Author | : |
Publisher | : |
Total Pages | : 6 |
Release | : 2007 |
Genre | : |
ISBN | : |
Download Predictions of Crystal Structures from First Principles Book in PDF, Epub and Kindle
A recently developed method denoted as SAPT(DFT), which applies symmetry-adapted perturbation theory (SAPT) based on Kohn-Sham orbitals and orbital energies and includes the dispersion component obtained using frequency-dependent density susceptibilities from density functional theory (DFT), has been shown to provide as accurate interaction energies as high-level wave function-based methods. At the same time, the former calculations can be performed at a greatly reduced computational cost compared to the latter, in fact, in a time comparable to supermolecular DFT calculations. The SAPT(DFT) method is particularly important for systems with a dominant dispersion component since the supermolecular DFT approach fails completely in this case. SAPT(DFT) was used to compute the interaction potential for the RDX dimer. This potential was applied to predictions of the properties of the RDX crystal in molecular dynamics simulations. The fully ab initio calculated properties are in excellent agreement with experiment and the predictions are even slightly better than achieved by empirical potentials fitted to the crystal experimental data.
Author | : Dominik Kurzydlowski |
Publisher | : |
Total Pages | : 1 |
Release | : 2019 |
Genre | : Electronic books |
ISBN | : 9783039216710 |
Download First-Principles Prediction of Structures and Properties in Crystals Book in PDF, Epub and Kindle
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.
Author | : Rachel Theresa Strong |
Publisher | : |
Total Pages | : |
Release | : 2005 |
Genre | : |
ISBN | : |
Download First Principles Prediction of Crystal Structures and the Electron Paramagnetic Resonance G-tensor Book in PDF, Epub and Kindle
Author | : Artem R. Oganov |
Publisher | : John Wiley & Sons |
Total Pages | : 378 |
Release | : 2011-08-04 |
Genre | : Science |
ISBN | : 352764377X |
Download Modern Methods of Crystal Structure Prediction Book in PDF, Epub and Kindle
Gathering leading specialists in the field of structure prediction, this book provides a unique view of this complex and rapidly developing field, reflecting the numerous viewpoints of the different authors. A summary of the major achievements over the last few years and of the challenges still remaining makes this monograph very timely.
Author | : Shengkun Xi |
Publisher | : OAE Publishing Inc. |
Total Pages | : 20 |
Release | : 2022-09-20 |
Genre | : Technology & Engineering |
ISBN | : |
Download Machine learning-accelerated first-principles predictions of the stability and mechanical properties of L12-strengthened cobalt-based superalloys Book in PDF, Epub and Kindle
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.
Author | : David J. Fisher |
Publisher | : Materials Research Forum LLC |
Total Pages | : 112 |
Release | : 2022-08-05 |
Genre | : Technology & Engineering |
ISBN | : 164490201X |
Download Data-Mining and Intermetallic Property-Prediction Book in PDF, Epub and Kindle
Using a computer-aided data mining approach and available experimental data bases, the author discusses the prediction of the structures and properties of intermetallic alloy compounds. The book references 252 original resources with their direct web links for in-depth reading. Keywords: Data-Mining, Intermetallic Compounds, Structure-Mapping, Clustering Methods, Free Energy, Energy Landscapes of Compounds, Stable Groupings of Atoms, Intermetallic Phases, Crystal Unit Cell Size, Platonic Solids, Symmetries, Stoichiometries, Stability Fields.
Author | : Kwong-Yu Chan |
Publisher | : CRC Press |
Total Pages | : 524 |
Release | : 2014-06-13 |
Genre | : Science |
ISBN | : 1466575433 |
Download Electrochemically Enabled Sustainability Book in PDF, Epub and Kindle
Electrochemically Enabled Sustainability: Devices, Materials and Mechanisms for Energy Conversion covers topics related to current research in electrochemical power sources, highlighting some of the latest concepts in electrochemical conversion for sustainability. The book examines the most recent and innovative technologies employed in battery and fuel cell technology. It introduces the fundamental concepts applied to these electrochemical power sources and provides in-depth discussion on the materials, design, and performance of these devices. Written by internationally acclaimed experts, the chapters illustrate how key technologies for sustainability are enabled by electrochemical conversion. Topics include the reduction of carbon dioxide to resolve issues of carbon capture, energy storage, and generation of portable fuel; turning waste into energy using microbial fuel cells; the promise of vanadium redox flow batteries for massive energy storage; and improved performance of hybrid devices. The book addresses numerous aspects of lithium-type batteries for vehicle propulsion and energy storage, presenting a broad range of lithium batteries, and considering nano-structuring issues, layered-structure materials, and hierarchical structure. This book provides timely coverage of critical issues in emerging and conventional technologies, presenting a wide range of electrochemical devices, related materials, and operation mechanisms. It stimulates an appreciation for the novelty of these electrochemical power sources and offers a projection of future integration of these devices in practice.