The Bonding Charge Density in Copper by Parallelised Multislice Differential Quantitative Convergent-Beam Electron Diffraction, Using a New and Improved Independent-Atom Model
TIANYU LIU
10.26180/5c8b20c1395be
https://bridges.monash.edu/articles/thesis/The_Bonding_Charge_Density_in_Copper_by_Parallelised_Multislice_Differential_Quantitative_Convergent-Beam_Electron_Diffraction_Using_a_New_and_Improved_Independent-Atom_Model/7849466
This work focuses on further advancing the development of quantitative convergent-beam electron diffraction (QCBED) techniques in application to a more accurate measurement of the bonding in copper. A highlight of this work is a two order of magnitude acceleration in the QCBED refinement program, which makes in-situ QCBED analysis during TEM experiments possible as a future direction. Additionally, an improved independent-atom model (IAM) calculated by density functional theory is also determined, which includes the electron correlation effects neglected in the conventional IAM published in 1968. The outcomes of this work reveal a mixed tetrahedral and octahedral bonding morphology in copper.
2019-03-19 00:34:10
QCBED
Copper
Atomic scattering factor
Structure factor
Charge distribution
Multislice
High performance computing
Independent atom model