// This is an example input file for the MStruct // // MStruct - program for MicroStructure analysis by powder diffraction // // It illustrates analysis of residual stress in a thin TiO2 film // from a single 2Theta scan measured with a constant incidence angle. // // Ref: Z. Matej, R. Kuzel and L. Nichtova, XRD total pattern fitting applied to study // of microstructure of TiO2 films, Powder Diffraction 25 (2), June 2010, p. 125-131. // doi:10.1154/1.3392371 // // USE an 8 spaced TAB to see the file correctly. // // Author: Zdenek Matej, May 24, 2012 //------------------------------------------------------------------------------------------------------ // Job type 0 job type (0-data refinement,1-grid refinement) // Input Data Filenames and Formats tio2-film-stress1.xy 0 data filename (2th,obs(,sigma)),data format type (0-xy,1-xysigma) 0.623 maximum sin(theta)/lambda // Background general 2 background filename/(general), background type/(number of background components) invX 1 background component type (chebyshev,invX,interpolated),X-func.type(0-X,1-sin(Th)) chebyshev 1 background component type (chebyshev,invX,interpolated),X-func.type(0-X,1-sin(Th)) 2 polynomial degree (number of coefficients-1) -45 30 10 values of coefficients (starting with zero-order) 0 0 0 coefficients refinement flags (0-refined,1-fixed) // Instrumental Parameters 0.5 incidence angle (deg)-2Theta scan, negative value-2Theta/Theta scan // X-pert MRD parallel beam - 0.27 deg 0.06246 0. 0.009211 instrumental profile params (W,U,V) MPD-Pixcel-variable slits 0.002135 0.147385 instrumental profile params (Eta0,Eta1) 1.0 0.0 0.0 60. instrumental profile params (Asym0,Asym1,Asym2,Asym2ThetaMax(deg)) Cu 0.111 wavelength type (Cu,CuA1),linear poalrization rate(A=0.8,f=(1-A)/(1+A)=0.36 graphite mon.,f=0. unmonochromatized) 0 number of excluded regions //20.0 25.0 min2Theta, max2Theta (deg) // Crystal Phases 1 number of phases // the 1st phase diffData_Anatase phase name (diffDataCrystal) // the 1st phase - crystal data structures.xml Anatase filename, name (filename-crystal xml file,name-crystal name) // the 1st phase - thin film absorption correction 300. 0. 470. absorp corr params: thickness(nm),depth(nm),abs.factor(1/cm) (TiO2, density=3.75g/cm3) 0 nb of texture phases 1 1 hkl file(0-don't use,1-generate,2-free all,3-read),print HKLIntensities(0-no,1-yes) // the 1st phase - physical line broadening 4 number of additional broadening effects // the 1st phase - Size broadening - lognormal distribution of crystals diameter (median - M, shape - Sigma) SizeLn sizeProfAnatase broadening component type (pVoigt(A),SizeLn,dislocSLvB,HKLpVoigtA),effect name,comp=1 200.0 0.3 M(nm),sigma // the 1st phase - Strain broadening - modeled by pseudoVoigt function // - only U-Cagliotu param. (W=V=0.) and shape Eta0 (Eta1=0) params. refined pVoigtA strainProfAnatase broadening component type (pVoigt(A),SizeLn,dislocSLvB,HKLpVoigtA),effect name,comp=2 0. 0. 0. profile params (W,U,V) 0.0 0. profile params (Eta0,Eta1) 1. 0. 0. 60. profile params (Asym0,Asym1,Asym2,Asym2ThetaMax(deg)) // the 1st phase - Refraction reflection position correction RefractionCorr refractionCorrAnatase effect type,effect name,comp=3 crystal chi0 set directly-value,calculated from-crystal,calculated form chem.-formula 1. relative density // the 1st phase - Residual stress reflection position correction - simple stress model StressSimple stressCorrAnatase effect type,effect name,comp=4 Reuss-Voigt 0. XECs model, stress (GPa) // material C11 C12 C13 C33 C44 C66 constants (in GPa) - in the format: C11 value C12 value etc. C11 320 C12 151 C13 143 // anatase Cij (GPa) C33 190 C44 54 C66 60 // ref: M.Iuga,Eur.Phys.J.B(2007)58,127-133 0.3 model weight (0..Reuss,1..Voigt) // output filename tio2-film-stress1.dat output filename // number of refinement iteractions 15 nb of interactions // number of parameter which will be set 14 nb of params // begin of the parameters section // ********************************************************************************* Scale_diffData_Anatase * param name 1.e-6 scale 4.0 0.01 value, derivative step 0.01 0 limited (0,1), min, max Scale_bkgData_InvX * param name 1. scale 20.0 0.01 value, derivative step 0.01 0 limited (0,1), min, max Zero * param name 0.0175 scale 0.000 0.00 value, derivative step 0.02 0 limited (0,1), min, max Anatase:a * param name 1. scale 3.7891 0.0004 value, derivative step 0.0004 0 limited (0,1), min, max Anatase:c * param name 1. scale 9.5110 0.0008 value, derivative step 0.0008 0 limited (0,1), min, max // Anatase Anatase:Ti:Biso * param name 1. scale 1.80 0.02 value, derivative step 0.02 0 limited (0,1), min, max Anatase:O:Biso * param name 1. scale 2.00 0.02 value, derivative step 0.02 0 limited (0,1), min, max diffData_Anatase:Global_Biso * param name 1. scale 0.0 0.00 value, derivative step 0 limited (0,1), min, max // Anatase sizeProfAnatase:M * param name 10. scale 270.0 2.0 value, derivative step 2.0 1 2. 500. limited (0,1), min, max strainProfAnatase:U * U (microstrain) 3.0462e-4 scale 0.09 0.002 value, derivative step 0.002 1 0. 10. limited (0,1), min, max strainProfAnatase:Eta0 * Eta0 (0. -> pure Gaussian) 1. scale 0.0 0.00 value, derivative step 0.02 1 0. 1. limited (0,1), min, max refractionCorrAnatase:Density * Density 1. scale 0.96 0.00 value, derivative step 0.01 1 0.1 10. limited (0,1), min, max stressCorrAnatase:Stress * Stress 1. scale 0.00 0.02 value, derivative step 0.02 1 -1.e2 1.e2 limited (0,1), min, max stressCorrAnataseXECs:RV_weight * RV_weight 1. scale 0.3 0.00 value, derivative step 0.02 1 0. 1. limited (0,1), min, max // ********************************************************************************* // end of the parameters section