English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

We present a tight-binding potential based on the moment expansion of thedensity of states, which includes up to the fifth moment. The potential isfitted to bcc and hcp Zr and it is applied to the computation of vibrationalproperties of bcc-Zr. In particular, we compute the isothermal elasticconstants in the temperature range 1200K < T < 2000K by means of standard MonteCarlo simulation techniques. The agreement with experimental results issatisfactory, especially in the case of the stability of the lattice withrespect to the shear associated with C'. However, the temperature decrease ofthe Cauchy pressure is not reproduced. The T=0K phonon frequencies of bcc-Zrare also computed. The potential predicts several instabilities of the bccstructure, 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.Comment: 14 pages, 6 tables, 4 figures, revtex; the kinetic term of the  isothermal elastic constants has been corrected (Eq. (4.1), Table VI and  Figure 4

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