Computational Studies Of New Materials PDF Download
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| Author | : June Gunn Lee |
| Publisher | : CRC Press |
| Total Pages | : 376 |
| Release | : 2016-11-25 |
| Genre | : Science |
| ISBN | : 1000005232 |
Download Computational Materials Science Book in PDF, ePub and Kindle
This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.
| Author | : Daniel A. Jelski |
| Publisher | : World Scientific |
| Total Pages | : 468 |
| Release | : 1999 |
| Genre | : Technology & Engineering |
| ISBN | : 9789810233259 |
Download Computational Studies of New Materials Book in PDF, ePub and Kindle
Highlights some computational approaches to the study of new materials that include fullerenes, fractal clusters, charge transfer polymers, incommensurate crystals, and semiconductor nanostructures.
| Author | : Wofram Hergert |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 346 |
| Release | : 2004-04-29 |
| Genre | : Science |
| ISBN | : 9783540210511 |
Download Computational Materials Science Book in PDF, ePub and Kindle
Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications.
| Author | : Richard LeSar |
| Publisher | : Cambridge University Press |
| Total Pages | : 429 |
| Release | : 2013-03-28 |
| Genre | : Technology & Engineering |
| ISBN | : 1107328144 |
Download Introduction to Computational Materials Science Book in PDF, ePub and Kindle
Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.
| Author | : Thomas F George |
| Publisher | : World Scientific |
| Total Pages | : 464 |
| Release | : 1999-03-26 |
| Genre | : Technology & Engineering |
| ISBN | : 9814496693 |
Download Computational Studies Of New Materials Book in PDF, ePub and Kindle
This important book is a collection of articles discussing computational studies of new materials. It is intended not only for workers in computational materials science, but also for people with a broader interest in the materials being discussed. The emphasis, therefore, is on the materials, and not primarily on the development of new computational tools. The specific topics covered are: surface-induced optical effects; adsorbates; crystals; semiconductors; clusters; fullerenes; fractals; and liquid helium.
| Author | : Ching-yao Fong |
| Publisher | : World Scientific |
| Total Pages | : 400 |
| Release | : 1998 |
| Genre | : Technology & Engineering |
| ISBN | : 9789810231491 |
Download Topics in Computational Materials Science Book in PDF, ePub and Kindle
This book describes the state-of-the-art research topics in theoretical materials science. It encompasses the computational methods and techniques which can advance more realistic calculations for understanding the physical principles in new growth methods of optoelectronic materials and related surface problems. These principles also govern the photonic, electronic, and structural properties of materials which are essential for device applications. They will also provide the crucial ingredients for the growth of future novel materials.
| Author | : Kaoru Ohno |
| Publisher | : Springer |
| Total Pages | : 433 |
| Release | : 2018-04-14 |
| Genre | : Technology & Engineering |
| ISBN | : 3662565420 |
Download Computational Materials Science Book in PDF, ePub and Kindle
This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.
| Author | : Dierk Raabe |
| Publisher | : Wiley-VCH |
| Total Pages | : 408 |
| Release | : 1998-10-27 |
| Genre | : Computers |
| ISBN | : |
Download Computational Materials Science Book in PDF, ePub and Kindle
Modeling and simulation play an ever increasing role in the development and optimization of materials. Computational Materials Science presents the most important approaches in this new interdisciplinary field of materials science and engineering. The reader will learn to assess which numerical method is appropriate for performing simulations at the various microstructural levels and how they can be coupled. This book addresses graduate students and professionals in materials science and engineering as well as materials-oriented physicists and mechanical engineers.
| Author | : Thomas F George |
| Publisher | : World Scientific |
| Total Pages | : 540 |
| Release | : 2011-01-07 |
| Genre | : Science |
| ISBN | : 9814466824 |
Download Computational Studies Of New Materials Ii: From Ultrafast Processes And Nanostructures To Optoelectronics, Energy Storage And Nanomedicine Book in PDF, ePub and Kindle
Computational Studies of New Materials was published by World Scientific in 1999 and edited by Daniel Jelski and Thomas F George. Much has happened during the past decade. Advances have been made on the same materials discussed in the 1999 book, including fullerenes, polymers and nonlinear optical processes in materials, which are presented in this 2010 book. In addition, different materials and topics are comprehensively covered, including nanomedicine, hydrogen storage materials, ultrafast laser processes, magnetization and light-emitting diodes.
| Author | : Rutger A. van Santen |
| Publisher | : John Wiley & Sons |
| Total Pages | : 475 |
| Release | : 2015-11-19 |
| Genre | : Technology & Engineering |
| ISBN | : 3527802665 |
Download Computational Methods in Catalysis and Materials Science Book in PDF, ePub and Kindle
This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.
