A mini Interactive Web Course on
Atomistic Modeling of Glass Structure & Glass Properties

Fall Semester 2013

Instructor

Prof. Matthieu Micoulaut, Universite Pierre et Marie Curie (UPMC), France.
Fulbright visiting scholar at University of Cincinnati, USA
E-Mail: mmi@lptl.jussieu.fr

Prof. Matthieu Micoulaut's website:
From here, participants will have access to all additional documents (lectures, reading, answers to assignements, etc.) of the class.

Course Overview

This course provides a comprehensive introduction into atomistic modeling of glass structure and properties by concentrating on basic phenomenological models and numerical atomic-scale simulations. Students will gain experience needed to tackle modern challenges in glass science through theoretical modeling and computer-guided investigations of glass properties under ordinary or extreme conditions. The general framework of the art of molecular simulations, from statistical mechanics to linear response theory and their use in molecular dynamics (MD) will be described.  Although structural properties will occupy much of our attention –nothing can be stated about glass without knowledge of structure- the course will also concentrate on other important aspects of glass such as mechanical or dynamic properties with an exhaustive number of examples or applications. Limitations of classical MD and alternative methods of glass modeling will be discussed, and perspectives  from the electronic modeling (with their own limitations) of glass will be presented.

Lecture/Course Notes & Videos

Lecture	Topic	Video Link	Course Notes
ORIENTATION	Overview of the lectures; content	video	pdf
Lecture 1	From liquids to glasses, basic models Reading: Glass Transition	video	pdf
Lecture 2	Structure & experimental characterization: a survey Reading: Random Networks Reading: Zachariasen	video	pdf
Lecture 3	Simple bond models Assignment_Lecture3 Reading: Geochematerials Reading: Structure Silicate Glass	video	pdf
Lecture 4	Molecular Dynamics: basics Additional Information: MD Basics	video	pdf
Lecture 5	Space correlation functions	video	pdf
Lecture 6	Correlation functions & linear response	video	pdf
Lecture 7	Force fields limitations of the classical MD approach	video	pdf
Lecture 8	Practical MD and applications	video	pdf
Lecture 9	Topological engineering Additional Reading	video	pdf
Lecture 10	Rigidity transitions and intermediate phases	video	pdf
Lecture 11	Glassy dynamics	video	pdf
Lecture 12	Ab initio simulations of glasses Additional Reading	video	pdf
lecture 13	Applications of ab initio simulations	video	pdf
EXAM

Reading and Homework Assignments

Please refer to Prof. Matthieu Micoulaut's website:
From here, you will have access to all additional documents (lectures, reading, answers to assignements, etc.) of the class.

Questions relating to homework, reading or lectures, please contact Prof. Matthieu Micoulaut by e-mail at: mmi@lptl.jussieu.fr

Outine of Lecture Topics

• From liquids to glasses: dynamics and thermodynamics
  Liquids, supercooled liquids, glass transition; Time scales,  relaxation, equilibrium and non-equilibrium systems; Viscosity, fragility and Angell plots, energy landscape; Heat capacity curves, DSC and calorimetric spectroscopy. Tool and TNM equation and fictive temperature; Adam-Gibbs theory, residual entropy and Kauzmann paradox; Oscillator, free volume models, kinetic constrained models.
  
  
• Structural Properties of Oxide and Chalcogenide Glasses
  Short, intermediate and long-range order. Classifications and examples, speciation, simple bond models (random, chemically ordered). Experimental probes, X-ray, EXAFS, neutron scattering and the structure factor, structure functions and two-body correlations, spectroscopic signatures (Raman, IR), other structural signatures (NMR, XPS,…)
  
  
• Constraint Theory and Flexible to Rigid Transitions
  Atomic interactions, constraints and constraint counting, rigidity transitions, application to oxide and chalcogenide glasses, rigidity and glass transition, temperature-dependent constraints, network stress adaptation and the intermediate phase
  
  
• Basics for Molecular Simulations-General Settings, Force Fields and Linear Response Theory
  General idea of Molecular Dynamics; The program : force calculations, integrating equations of motion; Ensembles : Andersen, Nosé-Hoover thermostats, NPT; Computer experiments  : liquid-liquid transitions, extreme conditions, nano-objects, available standard codes; Force fields :Lenard-Jones potential, silica potentials, beyond two-body potentials, limitations. Static response : structure factor, pair distribution functions; dynamic response : mean square displacment, correlation functions, transport, mechanical properties, vibrational properties, elastic constants.
  
  
• Applications to Glass Structure and Dynamics
  Structural properties of glasses and liquids, evolution with pressure and temperature, neighbor analysis, bond angle distributions, Constraint analysis and connection with rigidity theory. Experimental and computer time scale, slowing down of the dynamics : numerical signatures, Glass transition and correlation functions.
  
  
• Beyond Classical Molecular Dynamics and Modelling of Covalent Glasses
  Born-Oppenheimer approximation and the Kohn-Sham method, Density functional theory, Functionals, approximations and pseudopotentials, Car-Parrinello Molecular Dynamics. Structural properties of chalcogenides, network glasses and phase change materials, further simulated observables : electronic density of states, vibrational spectra

Contact Information

Dr. Bill Heffner (wrh304@lehigh.edu), Associate Director, IMI-NFG
Prof. Himanshu Jain (h.jain@lehigh.edu), Director, IMI-NFG