LEC #  TOPICS  READINGS 

1 
Introduction to Mechanics of Materials 
Hirth, John Price, and Jens Lothe. Theory of Dislocations. Melbourne, FL: Krieger, 1991, pp. 2957. 
2 
Introduction to Classical Molecular Dynamics 

3 
Mechanics of Ductile Materials 
Zhou, Min. “A New Look at the Atomic Level Virial Stress: On ContinuumMolecular System Equivalence.” Proc R Soc Lond A 459 (2003): 23472392. Zimmerman, J. A., E. B. Webb III, J. J. Hoyt, R. E. Jones, P. A. Klein, and D. J. Bammann. “Calculation of Stress in Atomistic Simulation.” Modelling Simul Mater Sci Eng 12 (2004): S319S332. 
4 
Dynamic Fracture of Brittle Materials 
Gouldstone, Andrew, Krystyn Van Vliet, and Subra Suresh. “Simulation of a Defect Nucleation in a Crystal.” Nature 411 (2001): 656. Suresh, Subra. Fatigue of Materials. Cambridge, UK: Cambridge University Press, 1991, pp. 283302. 
5 
The CauchyBorn Rule 
Rice, James R. “Dislocation Nucleation from a Crack Tip: An Analysis Based on the Peierls Concept.” J Mech Phys Solids 40 (1992): 239271. Daw, Murray S., and M. I. Baskes. “Embeddedatom Method: Derivation and Application to Impurities, Surfaces, and Other Defects in Metals.” Phys Rev B 29 (1984): 64436453. Foiles, S. M., M. I. Baskes, and M. S. Daw. “EmbeddedAtomMethod Functions for the Fcc Metals Cu, Ag, Nu, Ni, Pd, Pt, and Their Alloys.” Phys Rev B 33 (1986): 79837991. Buehler, Markus J., and Huajian Gao. “UltraLarge Scale Simulations of Dynamic Materials Failure.” Chapter 14 in Handbook of Theoretical and Computational Nanotechnology. Edited by Michael Rieth and Wolfram Schommers. Stevenson Ranch, CA: American Scientific Publishers, 2005. ISBN: 158883042X. Buehler, Markus J., Alexander Hartmaier, Mark A. Duchaineau, Farid F. Abraham, Huajian Gao. “The Dynamical Complexity of Workhardening: A Largescale Molecular Dynamics Simulation.” Acta Mech Sinica 21 (2005): 103111. Buehler, Markus J., Farid F. Abraham, and Huajian Gao. “Stress and Energy Flow Field Near a Rapidly Propagating Mode I Crack.” In Multiscale Modelling and Simulation. Edited by T. Barth et al. Berlin, Germany: Springer Verlag, 2004, pp. 143156. 
6 
Mechanics of Biological Materials 
Boal, David. Mechanics of the Cell. Cambridge, UK: Cambridge University Press, 2002, chapters 1, 2, 6, and 7. ISBN: 0521796814. Bao, G., and Subra Suresh. “Cell and Molecular Mechanics of Biological Materials.” Nature Materials 2 (2003): 715725. Buehler, Markus J. “LargeScale Hierarchical Molecular Modeling of Nanostructured Biological Materials.” Journal of Computational and Theoretical Nanoscience 3 (2006): 603623. 
7 
Introduction to The Problem Set 
Mayo, Stephen L., Barry D. Olafson and William A. Goddard III. “DREIDING: A Generic Force Field for Molecular Simulations.” J Phys Chem 94 (1990): 88978909. Wang, Wei, Oreola Donini, Carolina M. Reyes, Peter A. Kollman. “Biomolecular Simulations: Recent Developments in Force Fields, Simulations of Enzyme Catalysis, ProteinLigand, ProteinProtein, and ProteinNucleic Acid Noncovalent Interactions.” Ann Rev Biophys Biomol Struct 30 (2001): 211243. Karplus, Martin and J. Andrew McCammon. “Molecular Dynamics Simulations of Biomolecules.” Nature Structural Biology 9 (2002): 646652. 
8 
Size Effects in Deformation of Materials 
Buehler, M. J., H. Yao, B. Ji, and H. Gao. “Cracking and Adhesion at Small Scales: Atomistic and Continuum Studies of Flaw Tolerant Nanostructures.” Modelling and Simulation in Materials Science and Engineering 14 (2006): 799816. Miller, Ronald E. and E. B. Tadmor. “The Quasicontinuum Method: Overview, Applications and Current Directions.” Journal of ComputerAided Materials Design 9 (2002): 203239. Knap, J. and M. Ortiz. “An analysis of the quasicontinuum method.” Journal of the Mechanics and Physics of Solids 49 (2001): 18991923. Final Project Part AHeino, P., H. Häkkinen and K. Kaski. “Moleculardynamics Study of Mechanical Properties of Copper.” Europhys Lett 41 (1998): 273278. Komanduri, R., N. Chandrasekaran, and L. M. Raff. “Molecular Dynamics (MD) Simulation of Uniaxial Tension of Some SingleCrystal Cubic Metals at Nanolevel.” International Journal of Mechanical Sciences 43 (2001): 22372260. Cleri, Fabrizio, Sidney Yip, Dieter Wolf, and Simon R. Phillpot. “AtomicScale Mechanism of CrackTip Plasticity: Dislocation Nucleation and CrackTip Shielding.” Phys Rev Lett 79 (1997): 13091312. Mishin, Y. “Structural Stability and Lattice Defects in Copper: Ab Initio, TightBinding, and EmbeddedAtom Calculations.” Phys Rev B 63 (2001): 116. Final project Part BBuehler, Markus J., Jef Dodson, Adri C. T. van Duin, Peter Meulbroek, William A. Goddard III. “The Computational Materials Design Facility (CMDF): A Powerful Framework for Multiparadigm Multiscale Simulations.” Mater Res Soc Symp Proc 894 (2006): 0894LL0303.103.6. Final project Part CNAMD Tutorial by Markus Buehler (PDF) 
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