Direct free energy minimisation techniques usingquasiharmonic lattice dynamicsM

@inproceedings{Taylor2007DirectFE,
  title={Direct free energy minimisation techniques usingquasiharmonic lattice dynamicsM},
  author={Bevan Taylor},
  year={2007}
}
Analytic and numerical approaches to calculation of derivatives of the free energy with respect to internal and external strains of a crystal are compared using lattice dynamics in the quasiharmonic approximation. The two approaches give very similar results. The analytic values are calculated by a code written by Kantorovich 1] which gives derivatives of… CONTINUE READING