Topics in Computational Materials Science
Topics in Computational Materials Science

Author: Ching-yao Fong

Publisher: World Scientific

Published: 1998

Total Pages: 400

ISBN-13: 9789810231491

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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.

Computational Materials Science
Computational Materials Science

Author: Kaoru Ohno

Publisher: Springer

Published: 2018-04-14

Total Pages: 433

ISBN-13: 3662565420

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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.

Introduction to Computational Materials Science
Introduction to Computational Materials Science

Author: Richard LeSar

Publisher: Cambridge University Press

Published: 2013-03-28

Total Pages: 429

ISBN-13: 0521845874

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Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. 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. Modeling 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.

Electronic Structure
Electronic Structure

Author: Richard M. Martin

Publisher: Cambridge University Press

Published: 2004-04-08

Total Pages: 658

ISBN-13: 9780521782852

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An important graduate textbook in condensed matter physics by highly regarded physicist.

Computational Materials Science
Computational Materials Science

Author: Wofram Hergert

Publisher: Springer Science & Business Media

Published: 2004-04-29

Total Pages: 346

ISBN-13: 9783540210511

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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.

Computational Methods for Sensor Material Selection
Computational Methods for Sensor Material Selection

Author: Margaret A. Ryan

Publisher: Springer Science & Business Media

Published: 2009-10-06

Total Pages: 327

ISBN-13: 0387737154

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Chemical vapor sensing arrays have grown in popularity over the past two decades, finding applications for tasks such as process control, environmental monitoring, and medical diagnosis. This is the first in-depth analysis of the process of choosing materials and components for these "electronic noses", with special emphasis on computational methods. For a view of component selection with an experimental perspective, readers may refer to the complementary volume of Integrated Microanalytical Systems entitled "Combinatorial Methodologies for Sensor Materials."

Principles of Nanotechnology
Principles of Nanotechnology

Author: G. Ali Mansoori

Publisher: World Scientific

Published: 2005

Total Pages: 358

ISBN-13: 9812561544

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- Gives unified presentation of many of the major principles in nanotechnology: molecular-based study of condensed matter in small systems. - Authored by an expert in the molecular-based study of matter - Accessible to students, yet of interest to experts - Emphasizes the intrinsic beauty of methods of bottom-up nanotechnology - Includes many full-color figures

Computational Materials Science
Computational Materials Science

Author: Kaoru Ohno

Publisher: Springer Science & Business Media

Published: 1999-08-18

Total Pages: 342

ISBN-13: 9783540639619

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Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.