International Materials Institute
for New Functionality in Glass

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

Fall Semester 2013


Prof. Matthieu Micoulaut, Universite Pierre et Marie Curie (UPMC), France.
Fulbright visiting scholar at University of Cincinnati, USA

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
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

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:

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 (, Associate Director, IMI-NFG
Prof. Himanshu Jain (, Director, IMI-NFG

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