Readings

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This page contains readings for units II and III.


LEC # TOPICS READINGS
1 Introduction (all)

General reading and background

Amazon logo Buehler, M. J. Atomistic Modeling of Materials Failure. New York, NY: Springer, 2008. ISBN: 9780387764252.

Part II: Atomistic and molecular methods (Markus Buehler)
12 Introduction to atomistic modeling

Rahman, A. "Correlations in the Motion of Atoms in Liquid Argon." Physical Review 136 (1964): A405-A411.

Movie of supersonic fracture (MPEG - 4.6 MB)

General reading and background

Amazon logo Buehler, M. J. Atomistic Modeling of Materials Failure. New York, NY: Springer, 2008. ISBN: 9780387764252.

13 Basic statistical mechanics

Background reading

Allen and Tildesley. "Computer Simulation of Liquids."

Rapaport, D. C. "The Art of Molecular Dynamics Simulation." 1996.

Frenkel, D., and B. Smit. "Understanding Molecular Simulation." 2001.

Haile, J. M. "Molecular Dynamics Simulation." New York, NY: John Wiley, 1992.

14 Basic molecular dynamics Yip, Sid. Lecture notes for Lecture 3, 22.103. Given September 12, 2003. (PDF)
15 Interatomic potential and force field

Cleri, Fabrizio, Sidney Yip, Dieter Wolf, and Simon R. Phillpot. "Atomic-Scale Mechanism of Crack-Tip Plasticity: Dislocation Nucleation and Crack-Tip Shielding." Physical Review Letters 79 (1997): 1309-1312.

Daw, Murray S., and M. I. Baskes. "Embedded-atom Method: Derivation and Application to Impurities, Surfaces, and Other Defects in Metals." Physical Review B 29 (1984): 6443-6453.

Introduction to IMDElastic (PDF - 2.1 MB)

Introduction to IMDNanowire (PDF - 2.4 MB)

16 Interatomic potential and force field (cont.) Van Duin, Adri C. T., Siddharth Dasgupta, Francois Lorant, and William A. Goddard III. "ReaxFF: A Reactive Force Field for Hydrocarbons." Journal of Physical Chemistry A 105 (2001): 9396-9409.
17 Application to mechanics of materials: brittle materials

Buehler, Markus J., Adri C. T. Van Duin, and William A. Goddard III. "Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field." Physical Review Letters 96 (2006): 165502.

Buehler, Markus J., Harvey Tang, Adri C. T. van Duin, and William A. Goddard III. "Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals." Physical Review Letters 99 (2007): 095505.

Tutorial for NAMD (PDF)

Introduction to NAMD (PDF)

Introduction to CMDF (PDF)

Introduction to IMDHarmonic (PDF)

18 Application to mechanics of materials: ductile materials

Buehler, M. J., A. Hartmaier, H. Gao, M. Duchaineaux, and F. F. Abraham. "Atomic Plasticity: Description and Analysis of a One-Billion Atom Simulation of Ductile Materials Failure." Computer Methods in Applied Mechanics and Engineering 193 (2004): 5257-5282.

Buehler, M. J., A. Hartmaier, M. Duchaineaux, F. F. Abraham and H. Gao. "The Dynamical Complexity of Work-hardening: A Large-scale Molecular Dynamics Simulation." Acta Mechanica Sinica 21 (2005): 103 - 111.

19 Review
20 Quiz 2
Part III: Quantum mechanical methods (Timo Thonhauser)
21 The theory of quantum mechanics

Head-Gordon, Martin, and Emilio Artacho. "Chemistry on the Computer." Physics Today (April 2008): 58-63.

otedanny. "Animated Quantum Video." August 18, 2006. Accessed June 2, 2009. (Video hosted by YouTube)

Movies from Visual Quantum Mechanics
(Courtesy Bernd Thaller. Used with permission.):
Scattering off an infinite barrier (MOV - 1.9 MB)
Scattering off a potential step (MOV - 1.3 MB)
Single-slit diffraction (MOV - 1.7 MB)
Double-slit diffraction (MOV - 1.9 MB)
Fourier composition of a square wave (MOV)
Fourier composition of a sawtooth wave (MOV)

PWscf user's guide (PDF)

PWscf input variables (PDF)

22 Practice makes perfect
23 From many-body to single-particle: quantum modeling of molecules
24 From atoms to solids
25 Quantum modeling of solids: basic properties of materials
26 Quantum modeling of solids: advanced properties of materials
27 What else can we do?