Clemson Creative Inquiry: Nano-metallurty

Project Goal

Perform atomistic Monte-Carlo Molecular Dynamic simulations in LAAMPS on the Palmetto Cluster with the goal of finding an elemental combination which minimizes or stops crystalline grain boundary movement.

Background

The project is led by Dr. Fadi Abdeljawad. His research work lies at the intersection of materials science, engineering, and applied mathematics. In broad terms, the theme of his research can be stated as: “Can we fundamentally understand materials micro/nano-structures, their formation and evolution, and quantitatively predict their performance given a set of external stimuli.”

Our team is made up of several sub-teams which have research topics that delve into specific aspects of nano-materials. My sub-team is made up of three people: Michael, Annie, and myself. Michael is an undergraduate majoring in mechanical engineering and Annie is an undergraduate majoring in materials science engineering. Our project is to work on the grain boundary movement minimization problem.

Why is this Important?

At its core this project focuses on minimizing crystalline grain boundary movement under thermal annealing. Why would you want this? Essentially minimizing the grain boundary movement increases the strength of the material. A grain boundary triple junction, or triple junction for short, is a line defect where three grains and grain boundaries meet. Triple junctions are a key structural element in polycrystalline materials. They are involved in the formation of microstructures and can influence the mechanical and electronic properties of materials.

Modeling & Simulation

Every person in our team uses LAAMPS, the Palmetto Cluster, and Ovito which are the three main tools in our arsenal for studying nano-materials.

LAMMPS is a classical molecular dynamics code with a focus on materials modeling. It's an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. It is an open-source code which was developed at Sandia by Steve Plimpton. LAAMPS is code that allows us to perform the material simulations. We run this code on the Palmetto Cluster, which is Clemson University’s primary high-performance computing (HPC) resource. The cluster is freely available for faculty, students, and researchers to use. It allows our team to run the simulations much faster than on our personal computers. Ovito, which is also freely available, is used to analyze the simulations before and after they are finished.