42. diffusion studies of structurally amorphous metal foils using molecular dynamics simulation: initial simulation framework validation

Department: Mechanical & Aerospace Engineering
Research Institute Affiliation: CaliBaja Center for Resilient Materials & Systems
Faculty Advisor(s): Olivia A. Graeve

Primary Student
Name: Jordan Alexander Campbell
Email: jac141@ucsd.edu
Phone: 858-246-0146
Grad Year: 2020

Diffusion Studies of Structurally Amorphous Metal Foils Using Molecular Dynamics Simulation: Initial Simulation Framework Validation Jordan Campbell,1 Carlos Ruestes,2 Olivia Graeve1 1 Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, California, USA ; 2 Facultad de Ciencas Exactas y Naturales (FCEN), National University of Cuyo, Mendoza, Mendoza Province, Argentina Structurally amorphous metals, also known as bulk metallic glasses or amorphous metallic alloys, are materials that have been undercooled rapidly enough to prevent the typical crystal nucleation that these alloys usually undergo. Structurally amorphous metals have demonstrated high strength and hardness, in comparison to their crystalline alloy counterparts, which is why they have seen increased technological interest in recent years. Most spectroscopic methods do not allow study of the evolution of these materials, but molecular dynamics has emerged as a powerful tool for the study of such systems. This endeavor has been limited to the study of low component (< 3 element) alloys due to availability of accurate many - body potentials for structurally amorphous metal alloys. To overcome this, we describe initial attempts to use embedded atom method potentials (EAM) and Morse potentials, combined in LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), to create meaningful pseudopotentials for the study of systems such as these ones. With the simulation framework complete, preliminary tests must confirm that the framework is stable and that a combination of embedded atom potentials and Morse Potentials produce sufficient potentials for modeling metallic glasses with at least 5 components, specifically including smaller non-metallic elements Carbon and/or Boron. Further work must be done to include more than 5 elements as desired.

Industry Application Area(s)
Materials | Computational Materials Science

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