Download The Structure of Amorphous Materials using Molecular Dynamics

The Structure of Amorphous Materials using Molecular Dynamics: Methodology and applications book pdf download. This reference text demonstrates how molecular dynamics (MD) can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances. The reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology.

A roadmap of correct and efficient use is also 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.

  • 1- Introduction
  • 2- Amorphous materials via atomic-scale modeling
  • 3- Molecular dynamics to describe (amorphous) materials
  • 4- A practical roadmap for FPMD on amorphous materials
  • 5- Cases treated via classical molecular dynamics
  • 6- The atomic structure of disordered networks
  • 7- The effect of pressure on the structure of glassy GeSe2 and GeSe4
  • 8- Structural changes with composition in GexSe1−x glassy chalcogenides
  • 9- Moving ahead, better and bigger: GeS2, GeSe9 and GeSe4 vs GeS4
  • 10- Accounting for dispersion forces: glassy GeTe4 and related examples
  • 11- Ternary systems for applications: meeting the challenge
  • 12- Past, present and futur
eBook details
  • Author (s): Dr Carlo Massobrio
  • Year of publication: 2022
  • Publisher: Institute of Physics Publishing
  • Writing language: English
  • ISBN: 9780750343640, 9780750324359, 9780750324342, 9780750324366
  • Number of pages: 316 pages
  • Book format: PDF
  •  File size: 15 MB
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