Ground-state Structure and Dynamics

Materials Modelling Laboratory, Oxford Materials, 17 слайдов, 2009 г.Forces.
Crystalline materials.
Minimisation.
Constraints.
What it can tell you.
What is the right structure?
Where to get your crystal structure?
Phonons.
Comparison of ND and XRD.
Static ʻDisorderʼ.
Thermal Motion.
Variable Temperature (experiments).
Variable Temperature (calculations).
Molecular Dynamics.
Summary.