Phase-field crystal modeling of the interplay between nanostructure changes and ion transport in lithium-ion battery electrodes

The focus of my research is modelling graphene-hBN (graphene-hexagonal-boron nitride), a novel two-dimensional ceramic with the ability to allow for the measurement of both plastic and elastic strain. Mixing graphene with hBN augments the properties of the ceramic by making it stronger and more versatile. When exposed to an elastic strain, the ceramic will exhibit higher conductivity, but under plastic strain, it loses conductivity. Due its exceptional chemical and thermal stability, graphene-hBN is considered a material of the future, sometimes called the “miracle material” due to its exceptional mechanical and electric properties. For example, it can be used in a wide range of applications from reinforcing structures such as alloys, steel and plastics, to, due its excellent electric properties, electronics (in particular sensors under biological and chemical conditions and in quantum dot devices).

Computational modeling offers a versatile approach to investigate the properties of this new promising material. In this study we develop a new model to study phase transformations and morphological changes in graphene-hBN. The so-called phase-field crystal (PFC) method is used as the basis. TO BE CON’T

Faculty Supervisor:

Mikko Karttunen

Student:

Partner:

Aalto University

Discipline:

Mathematics

Sector:

Advanced Manufacturing; Technology; Quantum Science

University:

Western University

Program: