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This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results. It also describes current state-of-the-art interatomic potentials used to describe a wide range of materials and exemplifies the use of MD simulations with various applications.
Additional information including a lecture series on MD and online simulation tools at nanoHUB.org are also provided.
Researchers should cite this work as follows:
Alejandro Strachan (2011), "Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials," https://nanohub.org/resources/11918.
Burton Morgan 121, Purdue University, West Lafayette, IN