3.0

credits

Average Course Rating

The course provides an introduction of how material behaves at the molecular and atomistic levels, when they are subjected to changes in pressure and temperature. The behavior of materials at the molecular/atomistic level defines the global/continuum behavioral response of the material subjected to some loading conditions. The course relates concepts of physics to engineering concepts of deformation in materials/structures. At the end of this course, a successful student will be able to: • Perform simple molecular dynamics simulations on materials. • Appreciate suitability and limitation of molecular/atomistic simulations. • Comprehend how molecular and atomistic modeling and simulation are related to define the global/continuum description of materials/structures. • Comprehend concepts of interatomic potentials used to represent different types of bonds in materials. • Understand concepts of wave/particle duality and the role of electrons in the description of properties of a material. • Develop the ability to understand literature in the area of molecular/atomistic modeling and simulation. For molecular simulations, Lammps code (Sandia Labs) will be used by the students and Matlab/Python for post processing. It’s a opensource software, so students can install it in their laptops. However, for purpose of running simulations, ARCH will be used. For electronic contributions, Quantum Espresso code will be utilized, which is also opensource. ARCH already has both the software installed in it, so the students will be given temporary access to it to run their codes.