Carregant...
Fitxers
Tipus de document
ArticleVersió
Versió publicadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/10492
Developement of a tight-binding potential for bcc Zr: Application to the study of vibrational properties
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
We present a tight-binding potential based on the moment expansion of the density of states, which includes up to the fifth moment. The potential is fitted to bcc and hcp Zr and it is applied to the computation of vibrational properties of bcc Zr. In particular, we compute the isothermal elastic constants in the temperature range 1200 K,T,2000 K by means of standard Monte Carlo simulation techniques. The agreement with experimental results is satisfactory, especially in the case of the stability of the lattice with respect to the shear associated with C8. However, the temperature decrease of the Cauchy pressure is not reproduced. The T5 0K phonon frequencies of bcc Zr are also computed. The potential predicts several instabilities of the bcc structure, and a crossing of the longitudinal and transverse modes in the ~001! direction. This is in agreement with recent ab initio calculations in Sc, Ti, Hf, and La.
Citació
Citació
PORTA TENA, Marcel, CASTÁN I VIDAL, Maria teresa. Developement of a tight-binding potential for bcc Zr: Application to the study of vibrational properties. _Physical Review B_. 2001. Vol. 63, núm. 13, pàgs. 134104-134113. [consulta: 20 de gener de 2026]. ISSN: 0163-1829. [Disponible a: https://hdl.handle.net/2445/10492]