LIU, TIANYU
The Bonding Charge Density in Copper by Parallelised Multislice Differential Quantitative Convergent-Beam Electron Diffraction, Using a New and Improved Independent-Atom Model
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.
QCBED;Copper;Atomic scattering factor;Structure factor;Charge distribution;Multislice;High performance computing;Independent atom model
2019-03-19
https://monash.figshare.com/articles/The_Bonding_Charge_Density_in_Copper_by_Parallelised_Multislice_Differential_Quantitative_Convergent-Beam_Electron_Diffraction_Using_a_New_and_Improved_Independent-Atom_Model/7849466

10.26180/5c8b20c1395be