Foundations Of Crystallography With Computer Applications
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Foundations of Crystallography with Computer Applications
X-ray crystallography provides a unique opportunity to study the arrangement of atoms in a molecule. This book's modern computer-graphics centered approach facilitates the extrapolation of these valuable observations. A unified treatment of crystal systems, the book explains how atoms are arranged in crystals using the metric matrix. Featuring t
Foundations of Crystallography with Computer Applications
The third edition of Foundations of Crystallography with Computer Applications is a textbook for undergraduate and graduate students studying the solid state in chemistry, physics, materials science, geological sciences, and engineering. It takes a straightforward, logical approach to explaining how atoms are arranged in crystals and how crystal systems are related to each other. New to this edition is the inclusion of interactive Starter Programs in Python, which allow the students to focus on concepts and not treat crystallographic programs as "black boxes." Since many students have trouble visualizing three dimensional constructions, this book begins with detailed discussions in two dimensions leading up to the three-dimensional understanding. The first seven chapters introduce the fundamental principles, Chapter 8 suggests student projects, and the final seven chapters give detailed examples of the seven crystal systems. Key features: Uses Python, the leading open-source scientific language, with libraries including NumPy for matrix manipulations, Matplotlib for graphics, and Mplot3d for interactive 3-D modeling. Provides a gentle introduction to Python with Jupyter Notebooks, which combine interactive code and formatted documentation. Color codes both point group and space group diagrams using a new scheme devised by the author to emphasize the change of handedness of the symmetry operations and their consequences. Suggests student projects with data that can be found in the free Teaching Subset of the Cambridge Structural Database, the American Mineralogist Crystal Structure Database, and others. This book’s thorough but accessible style gives students a strong foundation in the subject. Over one thousand students have successfully used this book at Virginia Tech, and many more will continue to benefit from this new edition.
Computer Algebra and Materials Physics
This book is intended as an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The first part explains how to use computer algebra for applications in solid-state simulation, based on the GAP computer algebra package. Computer algebra enables us to easily obtain various group theoretical properties, such as the representations, character tables, and subgroups. Furthermore it offers a new perspective on material design, which could be executed in a mathematically rigorous and systematic way. The second part then analyzes the relation between the structural symmetry and the electronic structure in C60 (as an example of a system without periodicity). The principal object of the study was to illustrate the hierarchical change in the quantum-physical properties of the molecule, which correlates to the reduction in the symmetry (as it descends down in the ladder of subgroups). The book also presents the computation of the vibrational modes of the C60 by means of the computer algebra. In order to serve the common interests of researchers, the details of the computations (the required initial data and the small programs developed for the purpose) are explained in as much detail as possible.