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Title: Developement of a tight-binding potential for bcc Zr: Application to the study of vibrational properties
Author: Porta Tena, Marcel
Castán i Vidal, Maria Teresa
Keywords: Matèria condensada
Propietats mecàniques
Propietats acústiques
Mètode de Montecarlo
Teoria del potencial (Física)
Condensed matter
Mechanical properties
Properties of matter
Monte Carlo method
Potential theory (Physics)
Issue Date: 2001
Publisher: The American Physical Society
Abstract: 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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2001, vol. 63, núm. 13, p. 134104-134113
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Física Quàntica i Astrofísica)

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