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  • 8:04 PM, Saturday, 16 Oct 2021

Course Undergraduate
Semester Electives
Subject Code AE485
Subject Title Molecular Dynamics and Material Failure


Introduction – materials deformation and fracture phenomena – strength of materials: flaws, defects, and a perfect material, brittle vs ductile material behavior – the need for atomistic simulations – basic atomistic modeling – classical molecular dynamics – interatomic potential, numerical implementation – visualisation – atomistic elasticity – the virial stress and strain – multiscale modeling and simulation methods – deformation and dynamical failure of brittle and ductile materials – applications.

Text Books

Same as References


1. Buehler, M. J., Atomistic Modeling of Materials Failure, Springer (2008).

2. Frenkel, D. and Smit, B., Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed., Academic Press (2001).

3. Rapaport, D. C., The Art of Molecular Dynamics Simulation, 2nd ed., Cambridge Univ. Press (2004).