Re: [Wien] elastic-under-pressure-guide
Please be sure to read AND understand
Hauss{\"u}hl, S. (2007) Physical Properties of Crystals Wiley
Nye, J. F. (1985) Physical Properties of Crystals Oxford University press
and then have a look at
G V Sinko, N A Smirnov J. Phys.: Condens. Matter 14 (2002) 6989
S QWang, H Q Ye, S Yip J. Phys.: Condens. Matter 18 (2006) 395
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Amir lot
[lot.a...@yahoo.com]
Gesendet: Mittwoch, 21. Oktober 2015 06:14
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] elastic-under-pressure-guide
Dear Wien2k users,
Can you guide me for finding equations of elastic constants under pressure?
For example for cubic compounds and for finding C44 under strain as:
1 delta 0
delta 1 0
0 0 1/(1-delta^2)
the equation will be as:
E(V,delta) = E(V0,0)+V0(2C44*delat^2 + O(delta^4))
and now, i would like to know how i must correct this equation or other
equations under pressure.
Please guide me
Sincerely,
Amir
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[Wien] elastic-under-pressure-guide
Dear Wien2k users,Can you guide me for finding equations of elastic constants under pressure?For example for cubic compounds and for finding C44 under strain as: 1 delta 0 delta 1 0 0 0 1/(1-delta^2) the equation will be as:E(V,delta) = E(V0,0)+V0(2C44*delat^2 + O(delta^4)) and now, i would like to know how i must correct this equation or other equations under pressure.Please guide me Sincerely,Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] elastic-under-pressure
For non-zero pressure there is a correction for most elastic constants. The "ELAST" package in wien2k should have this included, while IRelast has not yet. On 10/19/2015 09:07 AM, Amir lot wrote: Dear Wien2k users, Can you guide me for finding equations of elastic constants under pressure? For example for cubic compounds and for finding C44 under strain as: 1 delta 0 delta 1 0 0 0 1/(1-delta^2) the equation will be as: E(V,delta) = E(V0,0)+V0(2C44*delat^2 + O(delta^4)) and now, i would like to know how i must correct this equation or other equations under pressure. Please guide me Sincerely, Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] elastic-under-pressure
Dear Wien2k users,Can you guide me for finding equations of elastic constants under pressure?For example for cubic compounds and for finding C44 under strain as: 1 delta 0 delta 1 0 0 0 1/(1-delta^2) the equation will be as:E(V,delta) = E(V0,0)+V0(2C44*delat^2 + O(delta^4)) and now, i would like to know how i must correct this equation or other equations under pressure.Please guide me Sincerely,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
