Verma, A. K. ; Ravindran, P. ; Rao, R. S. ; Godwal, B. K. ; Jeanloz, R. (2003) On the stability of rhenium up to 1 TPa pressure against transition to the bcc structure Bulletin of Materials Science, 26 (1). pp. 183-187. ISSN 0250-4707
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Official URL: http://www.ias.ac.in/matersci/bmsjan2003/BMS3891.p...
Related URL: http://dx.doi.org/10.1007/BF02712810
Abstract
We have carried out electronic structure total energy calculations on rhenium in the hexagonal close packed (hcp) and body centred cubic (bcc) phases, by the full potential linear muffin-tin orbital method, in order to verify the stability of the ambient pressure hep phase against transition to the bcc structure at high pressures. As per our results, no hcp to bcc structural transition can occur up to 1 TPa pressures. Moreover, our Bain path calculations show that face centred cubic and body centred tetragonal structures are also not energetically preferred over hcp in this pressure range. The axial ratio (c/a) of Re changes by less than 0-33% in the pressure range studied.
Item Type: | Article |
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Source: | Copyright of this article belongs to Indian Academy of Sciences. |
Keywords: | High Pressure; Rhenium; Structural Transition; Electronic Structure; Bain Path |
ID Code: | 11925 |
Deposited On: | 13 Nov 2010 13:33 |
Last Modified: | 16 May 2016 21:20 |
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