Related Experiment Video
Updated: Jun 2, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Ab initio lattice dynamics of nonconducting crystals by systematic fragmentation
1Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia. michael.collins@anu.edu.au
Abstract:
A systematic method for approximating the ab initio electronic energy of crystal lattices has been improved by the incorporation of long range electrostatic and dispersion interactions. The effect of these long range interactions on the optimization of the crystal structure is reported. The harmonic lattice dynamics have been evaluated to give phonon frequencies and neutron scattering intensities. Exemplary results are reported for diamond, silicon, and α-quartz using Hartree-Fock, Möller-Plesset perturbation, and coupled-cluster levels of ab initio theory.
Related Concept Videos
Lattice Energies of Ionic Crystals
Determination of Crystal Structures
X-ray Crystallography
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
Lattice Centering and Coordination Number
Types of Unit Cells
Imagine taking a large number of identical...
Imperfections in Crystal Structure: Stoichiometric Point Defects
Structures of Solids

