I need this file for trying modeling a monoclinic structure, obtained by zro2 doping with trivalent cations. the principal goal is compared the stabilization of tetragonal phase . I have the PCR File for tetragonal system.
I can obtain the PCR file for monoclinic phase, starting from the PCR file for tetragonal phase?, I can edit this file for obtain the new PCR file?
Am not expert in this área
are welcomed your contributions
Thank.!
According to the JCDP#04-004-4339 file, I have done below the nuclear part of ZrO2 monoclinic. Just insert it into your pcr file for simulation or refinement,
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.00
!-------------------------------------------------------------------------------
ZrO2-monoclinic
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
3 0 0 1.0 1.0 1.0 0 0 0 0 0 492.875 0 5 0
!
P 21/C Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.10000 0.00001 1.00000 0.00000 0.00000 0.00000 0
0.00000 0.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
0.009368 0.018633 0.009339 0.000186 0.045256 0.000000 0.500000 0
0.000 0.000 0.000 0.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
5.317000 5.212000 5.150000 90.000000 99.230003 90.000000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
Best wishes,
Here the pcr file I have used for the following simulation (cf. ZrO2-m.JPG)
thanks very much christophe , i would trying modeling my structure using this file.
Best Regards!
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