Multiscale modeling of two-dimensional materials : structures, properties, and designs

Multiscale modeling undertakes to describe a system with multiple models at different scales. In principle, quantum mechanics provides sufficient information. However, the development of a scaled-up model, e.g., molecular dynamics, from quantum mechanics, should be validated against the experiments. Two-dimensional (2D) materials provide excellent platforms to verify theoretical models by directly comparing atomic structures and properties with advanced transmission electron microscopy (TEM) techniques due to their high crystallinity and thin nature. In this thesis, molecular dynamics (MD) models have been developed for the 2D transition metal dichalcogenides (TMDs) such as MoS₂, WS₂, MoSe₂, and WSe₂ from density functional theory (DFT) by focusing on their nonlinearity and failure strains. The structures, crack-tip behaviors, and fracture patterns from the models are directly compared with atomic level in-situ TEM images.

Name thesis:degree_name

Doctoral

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Civil and Environmental Engineering

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2019

Author dc:creator

• Jung, Gang Seob.

Advisor dc:contributor.advisor

• Markus J. Buehler.

• Civil and Environmental Engineering.

Statement dc:rights

• MIT theses are protected by copyright. They may be viewed, downloaded, or printed from this source but further reproduction or distribution in any format is prohibited without written permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

https://hdl.handle.net/1721.1/123228

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/123228