a) Simply empirically extrapolate a0 to a possible value at 1200 K.
b) Ab initio: quasiharmonic approximation. Calculate phonons (wien2k + ponon or phonopy, see u supported sw) and resulting -TS at various lattice parameters and search for the minimum of the free energy as function of a0 at the desired T Of course, for a surface this is more difficult. Of course one can use the expanded a,b lattice constants, but relaxation of z will still corrsepond to t=0. It is more a simulation of an epitactically expanded lattice. Am 09.04.2013 19:38, schrieb Laurence Marks:
Does anyone know of methods to do calculations at T~1200K taking account of bulk thermal expansion? I am interested in a surface calculation where I suspect that it may be important to consider this, and a moderately rational approach to doing this that has been tested/published would be useful.
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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
