Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties

Details Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties

2000-11-16

arxiv.org/abs/cond-mat/0011278v2

Physics

Condensed Matter

Materials Science

14 pages, 6 tables, 4 figures, revtex; the kinetic term of the isothermal elastic constants has been corrected (Eq. (4.1), Tab

Scientific paper

10.1103/PhysRevB.63.134104

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 1200K < T < 2000K 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 C'. However, the temperature decrease of the Cauchy pressure is not reproduced. The T=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.

Affiliated with

Also associated with

No associations

Rating

Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-446981