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  • 9:26 PM, Friday, 22 Oct 2021


Course Postgraduate
Semester Electives
Subject Code AE836
Subject Title MOLECULAR DYNAMICS AND MATERIALS FAILURE

Syllabus

Introduction – materials deformation and fracture phenomena – strength of materials: flaws, defects, and a perfect material, brittle vs. ductile material behavior, the need for atomistic sim- ulations – applications 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
References

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

2. Doeblin, E. O., Understanding Molecular Simulation: from Algorithms to Applications , Aca- demic Press (2001).

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