The Structure of Amorphous Materials using Molecular Dynamics (eBook, ePUB)
Methodology and applications
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This is the first text to describe amorphous materials using molecular dynamics through research conducted by a single author over an extended period of time. The author shows how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances.First, the reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. The essence of density-functional theory as applied to first-principles modelling is explained in an accessib...
This is the first text to describe amorphous materials using molecular dynamics through research conducted by a single author over an extended period of time. The author shows how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances.
First, the reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. The essence of density-functional theory as applied to first-principles modelling is explained in an accessible way. The reader is taken through the key issues to be addressed when facing the challenge of producing temporal averages of microscopic quantities for systems featuring low atomic mobility. Second, a roadmap of correct and efficient use is provided using clear examples.
The book concludes with a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials. While the majority of systems studied are disordered chalcogenides, the ideas, concepts and methodologies involved are easily applicable to any system, providing a universal manual well-adapted to a wide range of practitioners, from graduate students to more experienced researchers.
First, the reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. The essence of density-functional theory as applied to first-principles modelling is explained in an accessible way. The reader is taken through the key issues to be addressed when facing the challenge of producing temporal averages of microscopic quantities for systems featuring low atomic mobility. Second, a roadmap of correct and efficient use is provided using clear examples.
The book concludes with a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials. While the majority of systems studied are disordered chalcogenides, the ideas, concepts and methodologies involved are easily applicable to any system, providing a universal manual well-adapted to a wide range of practitioners, from graduate students to more experienced researchers.
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