Atomistic Simulations of Glasses

A complete referenceto computer simulations of inorganic glass materials InAtomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchersand active practitionersdeliversa 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 withstructuralanalysis techniquesand 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 describesimulations ofsilica, silicate, aluminosilicate, borosilicate,phosphate,halideandoxyhalide glasseswith up-to-date information and explore the challenges faced by researchers when dealing with these systems.Both classical and ab initio methods are examinedand comparison with experimental structural and property data provided.Simulations of glass surfaces and surface-water reactions are also covered. Atomistic Simulations of Glassesincludes multiple case studiesand addresses a variety of applications of simulation, from elucidating the structure and properties of glasses foroptical,electronic,architecture applicationstohigh technology fields such asflat paneldisplays, nuclear waste disposal, and biomedicine. The book also includes: A thorough introduction to the fundamentals of atomistic simulations, including classical,ab initio,Reverse Monte Carlosimulationand topological constraint theorymethods Important ingredients for simulations such as interatomic potentialdevelopment,structural analysis methods,and property calculations are covered Comprehensive explorations of the applications of atomistic simulations in glassresearch, 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 ofglass surfaces andsilicate 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 Applicationsis also an ideal resource for condensed matter andsolid-statephysicists,mechanical and civil engineers, and those working with bioactive glasses.Graduate students, postdocs,senior undergraduatestudents,andothers who intend to enter the field of simulations of glasses would also find the book highly valuable.