Interatomic Bonding In Solids: Fundamentals, Simulation, Applications
by Valim Levitin /
2014 / English / PDF
17.7 MB Download
The connection between the 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
engineering and theory should complement each other, this is not
always the case.
The connection between the 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
engineering and theory 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 from the features of their structural
elements, generally electrons. In a sense, electronic structure
forms the glue holding solids together and it is central to
determining structural, mechanical, chemical, electrical, magnetic,
and vibrational properties. The main part of the book is devoted to
an overview of the fundamentals of density functional theory and
its applications to computational solid-state physics and
chemistry.
This book aims to demonstrate how the properties of materials can
be derived and predicted from the features of their structural
elements, generally electrons. In a sense, electronic structure
forms the glue holding solids together and it is central to
determining structural, mechanical, chemical, electrical, magnetic,
and vibrational properties. The main part of the book is devoted to
an overview of the fundamentals of density functional theory and
its applications to computational solid-state physics and
chemistry.
The author shows the technique for construction of models and the
computer simulation methods in detail. He considers fundamentals of
physical and chemical interatomic bonding in solids and analyzes
the predicted theoretical outcome in comparison with experimental
data. He applies first-principle simulation methods to predict the
properties of transition metals, semiconductors, oxides, solid
solutions, and molecular and ionic crystals. Uniquely, he presents
novel theories of creep and fatigue that help to anticipate, and
prevent, possibly fatal material failures.
The author shows the technique for construction of models and the
computer simulation methods in detail. He considers fundamentals of
physical and chemical interatomic bonding in solids and analyzes
the predicted theoretical outcome in comparison with experimental
data. He applies first-principle simulation methods to predict the
properties of transition metals, semiconductors, oxides, solid
solutions, and molecular and ionic crystals. Uniquely, he presents
novel theories of creep and fatigue that help to anticipate, and
prevent, possibly fatal material failures.
As a result, readers gain the knowledge and tools to simulate
material properties and design materials with desired
characteristics. Due to the interdisciplinary nature of the book,
it is suitable for a variety of markets from students to engineers
and researchers.
As a result, readers gain the knowledge and tools to simulate
material properties and design materials with desired
characteristics. Due to the interdisciplinary nature of the book,
it is suitable for a variety of markets from students to engineers
and researchers.