Leuven | More than two weeks ago
Title: Atomistic Simulation of Polycrystalline Copper: Mechanical and Electromigration Reliability Analysis
Overview: This six-month internship/MSc Project focuses on the creation of a numerical model for a polycrystalline copper structure and the determination of its properties which have a potential to improve its mechanical and electromigration reliability. The polycrystalline structure will be generated using both Molecular Dynamics (MD) methods and Coincident Site Lattice (CSL) theory. Furthermore some extended crystal defects, like dislocations, relevant for investigation will be added.
Objective: The polycrystalline structures created by CSL methods will serve as training data for Machine Learning (ML) optimization of the interatomic potential used in MD simulations. Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) formalism will be employed to calculate the effective electromigration valence (Z*) of the numerically created polycrystalline copper. The possibility of determining the elasticity tensor and yield stress for a polycrystalline structure by a combination of DFT and MD will be investigated. A prerequisite to performing simulations for calculating yield stress is setting of different dislocation types, which will also be performed utilizing MD methods.
Tasks: The planned work is organized into three main tasks, each with associated subtasks. All tasks will be performed using an atomistic simulation tool that includes DFT, Semi Empirical Methods, Force Field Methods (MD), and Machine-Learned Force Fields.
Task 1: Generation and Optimization of Grain Boundary Structure
Type of project: Internship, Combination of internship and thesis
Duration: 6 month
Required degree: Master of Engineering Science, Master of Science
Required background: Nanoscience & Nanotechnology
Supervising scientist(s): For further information or for application, please contact: Houman Zahedmanesh (Houman.Zahedmanesh@imec.be)
Imec allowance will be provided.