Download or read book Molecular Dynamics Simulations of Pressure induced Phase Transformations in Crystals written by Samir Devani and published by . This book was released on 1998 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Pressure Induced Phase Transformations Volume II written by Daniel Errandonea and published by Mdpi AG. This book was released on 2023-08-25 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of phase transitions in materials under high pressure and high temperature is a very active research field. In the last few decades, many important discoveries have been made thanks to the development of experimental techniques and computer simulation methods. Many of these achievements affect various research fields ranging from solid-state physics, chemistry, and materials science to geophysics. They not only involve deepening knowledge on solid-solid phase transitions, but also a better understanding of melting under compression. These modern discoveries, as well as the impact of pressure on structural, chemical, and physical properties, are central to the current Special Issue. Amongst other topics, it places particular emphasis on phase transitions and their effects on different physical properties.
Download or read book Dynamic High Pressure Measurements and Molecular Dynamics Simulations of Phase Changes and Vibrational Dynamics in Molecular Solids written by Andrew Patrick Rice and published by . This book was released on 2011 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: New single crystal x-ray crystallographic evidence is shown regarding a new crystal structure of p-terphenyl involving twinning at low temperature as well as x-ray diffraction evidence of the temperature induced phase transition in p-terphenyl.
Download or read book Pressure Induced Phase Transformations written by Daniel Errandonea and published by . This book was released on 2020-09-04 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a printed edition of the Special Issue of Crystals entitled Pressure-Induced Phase Transformations. It includes selected articles on the behavior of matter under high-pressure and high-temperature conditions, describing and discussing contemporary achievements, which were selected based on their relevance and scientific quality.
Download or read book Kinetics and Temperature and Pressure induced Polymorphic Phase Transformations in Molecular Crystals written by Andrew Keith Sheridan and published by . This book was released on 1994 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Kinetics of Temperature and Pressure induced Phase Transformations in Molecular Crystals written by Andrew Keith Sheridan and published by . This book was released on 1994 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Phase Transformations of Elements Under High Pressure written by E. Yu Tonkov and published by CRC Press. This book was released on 2018-10-08 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt: As laboratories replace heavy hydraulic presses and bulky high-pressure chambers with miniature diamond anvils, traditional heaters with laser heating, and continue to improve methods of shock compression, there has been considerable new data obtained from the high-pressure, high-temperature modification of pure elements. The dense metallic modification of elements shows the potential for achieving superconductivity akin to theoretical predictions. Phase Transformations of Elements Under High Pressure contains the latest theoretical and experimental information on nearly 100 elements, including first-and second-phase transitions, melting lines, crystal structures of stable and metastable phases, stability of polymorphic modifications, and other useful properties and data. It emphasizes features such as changes in the liquid state, amorphization, and metallization, and provides temperature-pressure diagrams for every element. The book also describes the transitions of polymeric forms of fullerene, crystal modifications of elements stable under high pressures, and provides data that confirms their superconducting and magnetic properties. This handbook will be a lasting reference for scientists in a broad range of disciplines, including solid-state physics, chemistry, crystallography, mineralogy, and materials science.
Download or read book Materials Under Extreme Conditions Molecular Crystals At High Pressure written by Vincenzo Schettino and published by World Scientific. This book was released on 2013-11-20 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: High-pressure materials research has been revolutionized in the past few years due to technological breakthroughs in the diamond anvil cell (DAC), shock wave compression and molecular dynamic simulation (MD) methods. The application of high pressure, especially together with high temperature, has revealed exciting modifications of physical and chemical properties even in the simplest molecular materials.Besides the fundamental importance of these studies to understand the composition and the dynamics of heart and planets' interior, new materials possessing peculiar characteristics of hardness and composition have been synthesized at very high pressure, while unexpected chemical reactions of simple molecules to polymers and amorphous compounds have been found at milder conditions.The variety of the phenomena observed in these extreme conditions and of the materials involved provides a common ground bridging scientific communities with different cultural and experimental backgrounds. This monograph will provide a timely opportunity to report on recent progress in the field.
Download or read book Metadynamics Studies of Pressure Induced Structural Transformations in Semiconductor Bulk and Nanocrystals written by Clive Richard Bealing and published by . This book was released on 2009 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metadynamics, a powerful computational method to accelerate rare events and ex¬plore the free energy of complex polyatomic systems, is used to study pressure-induced structural phase transformations in CdSe bulk and nanocrystals. Metadynamics al¬lows us to simulate such transformations close to the experimental transition pressure, thus avoiding the over-pressurisation typical of conventional molecular dynamics sim¬ulations. The fourfold- to sixfold- coordinated and reverse transitions in bulk CdSe are studied, with the shape of the simulation cell, described by its edges, as collective variables. An interesting and controversial fivefold- coordinated metastable phase is found to lie along the wurtzite (WZ) to rock salt (RS) transition path, and the transi¬tion mechanisms are analysed in detail. The zinc blende (ZB) to RS transition is also investigated. The reverse transition from RS leads to a mixed WZ and ZB stacking, as recently observed in experiments. The method is extended to nanocrystals, where the nanocrystal shape is described by the eigenvalues of the inertia tensor. Pressure is applied to the nanocrystal either by a pressure-transmitting liquid or by using an extended Lagrangian method where the nanocrystal volume is described through its gyration radii. Pressure-induced fourfold- to sixfold- coordinated transformations are studied in spherical CdSe nanocrystals, as well as in cylindrical nanorods.
Download or read book Proceedings of the International Conference on Martensitic Transformations Chicago written by Aaron P. Stebner and published by Springer. This book was released on 2018-04-11 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: This collection is organized around the central theme of “Martensite by Design.” Contributions include design, microstructure, properties, advanced processing and manufacturing, performance, phase transformations, and characterization.
Download or read book Atomistic Simulation of Materials written by David J. Srolovitz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.
Download or read book Modern Methods of Crystal Structure Prediction written by Artem R. Oganov and published by John Wiley & Sons. This book was released on 2011-08-04 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book High Pressure Phase Transformations Handbook 3 written by E. Yu Tonkov and published by CRC Press. This book was released on 1996-04-01 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Journal of the Physical Society of Japan written by Nihon Butsuri Gakkai and published by . This book was released on 2000 with total page 1182 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book High Pressure Crystallography written by Elena Boldyreva and published by Springer Science & Business Media. This book was released on 2010-08-20 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique book is devoted to the theme of crystallographic studies at high pressure. It places emphasis on the phenomena characteristic to the compressed state of matter, as well as experimental and theoretical techniques, used to study these phenomena.
Download or read book Molecular Simulations written by Saman Alavi and published by John Wiley & Sons. This book was released on 2020-06-29 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
Download or read book High Pressure Geochemistry Mineral Physics written by S. Mitra and published by Elsevier. This book was released on 2004-12-11 with total page 1271 pages. Available in PDF, EPUB and Kindle. Book excerpt: Significant achievements have been made at the cross-roads of physics and planetary science. In the second half of the twentieth century, the discipline of planetary sciences has witnessed three major episodes which have revolutionized its approach and content: (i) the plate-tectonic theory, (ii) human landing and discoveries in planetary astronomy and (iii) the extraordinary technical advancement in high P-T studies, which have been abetted by a vast improvement in computational methods. Using these new computational methods, such as first principles including ab initio models, calculations have been made for the electronic structure, bonding, thermal EOS, elasticity, melting, thermal conductivity and diffusivity. In this monograph, the boundaries of the definitions of a petrologist, geochemist, geophysicist or a mineralogist have been willfully eliminated to bring them all under the spectrum of "high-pressure geochemistry" when they deal with any material (quintessentially a chemical assemblage) - terrestrial or extraterrestrial - under the conditions of high-pressure and temperature. Thus, a petrologist using a spectrometer or any instrument for high-pressure studies of a rock or a mineral, or a geochemist using them for chemical synthesis and characterization, is better categorized as a "high-pressure geochemist" rather than any other kind of disciplinarian. The contents of this monograph bring together, under one cover, apparently disparate disciplines like solid-earth geophysics and geochemistry as well as material science and condensed-matter physics to present a thorough overview of high pressure geochemistry. Indeed, such interdisciplinary activities led to the discovery of new phenomena such as high P-T behaviour in metal oxides (e.g. Mott transition), novel transitions such as amorphization, changes in order-disorder in crystals and the anomalous properties of oxide melts.
