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Atomistic Simulations of Glasses: Fundamentals and Applications

ISBN: 978-1-118-93907-9

April 2022

560 pages

Description

A complete reference to computer simulations of inorganic glass materials 

In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems. 

The authors describe simulations of silica, silicate, aluminosilicate, borosilicate, phosphate, halide and oxyhalide glasses with up-to-date information and explore the challenges faced by researchers when dealing with these systems. Both classical and ab initio methods are examined and comparison with experimental structural and property data provided. Simulations of glass surfaces and surface-water reactions are also covered.  

Atomistic Simulations of Glasses includes multiple case studies and addresses a variety of applications of simulation, from elucidating the structure and properties of glasses for optical, electronic, architecture applications to high technology fields such as flat panel displays, nuclear waste disposal, and biomedicine. The book also includes: 

  • A thorough introduction to the fundamentals of atomistic simulations, including classical, ab initio, Reverse Monte Carlo simulation and topological constraint theory methods 
  • Important ingredients for simulations such as interatomic potential development, structural analysis methods, and property calculations are covered 
  • Comprehensive explorations of the applications of atomistic simulations in glass research, including the history of atomistic simulations of glasses  
  • Practical discussions of rare earth and transition metal-containing glasses, as well as halide and oxyhalide glasses 
  • In-depth examinations of glass surfaces and silicate glass-water interactions  

Perfect for glass, ceramic, and materials scientists and engineers, as well as physical, inorganic, and computational chemists, Atomistic Simulations of Glasses: Fundamentals and Applications is also an ideal resource for condensed matter and solid-state physicists, mechanical and civil engineers, and those working with bioactive glasses. Graduate students, postdocs, senior undergraduate students, and others who intend to enter the field of simulations of glasses would also find the book highly valuable.  

 

About the Author

Jincheng Du, PhD, is a professor at the University of North Texas where he has been since 2007. Dr. Du has published one book, over 180 peer reviewed journal papers and 20 proceeding papers. He is Chair of the technical committee TC27 Atomistic Simulation of International Commission of Glass (ICG) and past chair of the Glass and Optical Materials Division of ACerS. He currently serves as Editor of the JACerS and Associate Editor of the IJAGS. Dr. Du is an awardee of the Fulbright US Scholar, Gordon Fulcher Distinguished Scholar of Corning Inc., and Fellow of ACerS.   

Alastair Cormack, PhD, a professor at Alfred University, is among the leading researchers today in the field of computer modeling of materials, focused on the atomic-scale physics and chemistry of materials, particularly ceramics and glass. He has served as Regional Editor, North America for the journal Solid State Ionics and is currently a co-editor of IUCrJ, the flagship journal of the International Union of Crystallography. Dr. Cormack is a Fellow of ACerS, the Society of Glass Technology, the Royal Society of Chemistry, and the Mineralogical Society (United Kingdom). He is also a Chartered Scientist and a Chartered Chemist in the UK.