[Wien] regarding elastic constants -cubic
Murugan Sundareswari
sundare65wien at gmail.com
Sat Jul 26 04:31:49 UTC 2014
Dear Professor Blaha,
Please Clarify the following Doubts
1. we are working with Rh3V
a(expt).= 7.17391 a.u.
a(cal.) = 7.1902 a.u. by Birch-Murunaghan EOS.
while proceeding with elast calculations for the above mentioned compd at
ambient condition,
we are getting the Bulk modulus value as B=259.922 GPa at* pressure* is
*- 0.497GPa*. We are bothered about the pressure value...what is your
suggestion/comment..whether we can proceed with the same B value for our
calculation...
Thanking You,
With Sincere Regards,
sundare
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