The connection between a quantum behavior of the structure
elements of a substance and the parameters that determine the
macroscopic behavior of materials has a major influence on the
properties exhibited by different solids. Although quantum theory
and engineering should complement each other, this is not always
the case. This book aims to demonstrate how the properties of
materials can be derived and predicted proceeding from the features
of their structural elements, generally electrons. In a sense,
electronic structure forms the glue holding solids as whole, and it
is central in determining structural, mechanical, chemical,
electrical, magnetic and vibrational properties. The main part of
the book is devoted an overview of the fundamentals of the density
functional theory and its applications to computational solid state
physics and chemistry. The author shows in detail the technique of
construction of models and the methods of their computer
simulation. He considers physical and chemical fundamentals of
interatomic bonding in solids and analyzes the predicted
theoretical outcome in comparison with experimental data. This is
applying the first-principle simulation methods so as to predict
the properties of transition metals, semiconductors, oxides, solid
solutions, molecular and ionic crystals. Unique in presenting are
novel theories of creep and fatigue that help to anticipate - and
prevent - possible fatal material failures. As a result, users gain
the knowledge and tools to simulate material properties and to
design materials with desired characteristics. Due to the
interdisciplinary nature of the book, it is suitable for a variety
of markets from students and lectures to engineers and
researchers.
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