Nina Shulumba
Vibrations in solids
2015
Vibrations in solids
Nina Shulumba
Vibrations in solids
From first principles lattice dynamics
to high temperature phase stability
Lattice dynamics is not a new field, but its implementation into atomistic first-principles calculations is relatively recent as a result of the computational expense. With the development of new methods to go beyond the quasiharmonic approximation, it is now possible to include the effects of thermal expansion and vibrational anharmonicity in such calculations accurately predict changes in phase stability and mechanical properties of materials at high temperatures. In this thesis, Nina Shulumba describes her work on predicting phase stability at high temperatures, with an emphasis on her new method for dealing with substitutionally disordered alloys.
From first principles lattice dynamics
to high temperature phase stability
Linköping Studies in Science and Technology Disseration No. 1718
INSTITUTE OF TECHNOLOGY
Linköping Studies in Science and Technology No. 1718 Department of physics, Chemistry and Biology SE-58183 Linköping, Sweden
