## A and Mackrodt W C, in Computer Simulation of Solids, eds

- C RCatlow
- Catlow C R A and Mackrodt W C, Lecture Notes in…
- 1982

@inproceedings{Taylor2007DirectFE, title={Direct free energy minimisation techniques usingquasiharmonic lattice dynamicsM}, author={Bevan Taylor}, year={2007} }

- Published 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

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