Lattice vibronics of bcc phase metals (Ti,Zr and Hf) at higher temperatures |
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Authors: | S K Saxena R M Agrawal R P S Rathore |
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Institution: | (1) Department of Physics and Computer Science, Dayalbagh Educational Institute, 282 005 Dayalbagh, Agra, India;(2) Department of Physics, R.B.S. College, 282 002 Agra, India |
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Abstract: | Ashcroft’s analytic bare ion pseudopotential form factor with a modified Hartree dielectric function has been employed to
represent the temperature dependent interionic potential. This potential includes both direct ion-ion interaction and indirect
ion-electron-ion interaction with and without the effects of ‘d’ bands, in some scantily studied complexbcc metals vizbcc Ti, Zr and Hf. The ab initio radial and tangential force constants extending out to 15th nearest neighbours are computed
for the metals. The said potential is used for predicting the binding energy, elastic constants and phonon dispersion of the
above mentioned metals and the results are satisfactorily compared with the corresponding measured data. |
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Keywords: | Phonon dispersion second ordered elastic constants d-band electrons |
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