This specific optional sub-block of the block of lines 26 to 38 (see, loop over phases) should be given for
some specific strain models (controlled trhough Str (LINE 19) and Strain-Model (LINE 26)), and for each
pattern to which the phase contributes (controlled by JCONTR(n_pat) in line 19. These lines may be
grouped as:

 

Size/strain models:

(1) Axial vector Microstrain
[If Strain-Model=7]
Comment line:! Axial vector Microstrain
LINE 37: St1, St2, St3 (3 reals)

 

(2) Other microstrain models
[If Strain-Model>8 and Str=0]
Comment line:! 5 additional strain parameters (IstrainModel>8)
LINE 37:STR4, STR5, STR6, STR7, STR8 (5 reals)
LINE 37-1: CSTR4, CSTR5, CSTR6, CSTR7, CSTR8 (Codewords 5 reals)

 

(3) Generalized size model
[If Str=-1, 2, 3]
Comment line! Generalised size parameters (quadratic form):
LINE 37: SZ1, SZ2, SZ3, SZ4, SZ5, SZ6 (6 reals)
LINE 37-1: CSZ1, CSZ2, CSZ3, CSZ4, CSZ5, CSZ6 (Codewords 6 reals)

 

(4) Anisotropic strain broadening
modelled using a quartic form in reciprocal space
[If ABS(Str)=1 and Strain-Model≠ 0]

Strain-Model =1 Laue class: -1
Comment lines are directly the names of the variables as given below.
LINE 37: S_400, S_040, S_004, S_220, S_202 (5 reals)
LINE 37-1: CS_400, CS_040, CS_004, CS_220, CS_202 (Codewords 5 reals)
LINE 37-2: S_022, S_211, S_121, S_112, S_301 (5 reals)
LINE 37-3: CS_022, CS_211, CS_121, CS_112, CS_301 (Codewords 5 reals)
LINE 37-4: S_301, S_130, S_103, S_013, S_031 (5 reals)
LINE 37-5: CS_301, CS_130, CS_103, CS_013, CS_031 (Codewords 5 reals)

 

Strain-Model=2 Laue class: 1 2/m 1
Comment lines are directly the names of the variables as given below.
LINE 37: S_400, S_040, S_004, S_220, S_202 (5 reals)
LINE 37-1: CS_400, CS_040, CS_004, CS_220, CS_202 (Codewords 5 reals)
LINE 37-2: S_022, S_121, S_301, S_103 (4 reals)
LINE 37-3: CS_022, CS_121, CS_301, CS_103 (Codewords 4 reals)


 

Strain-Model=-2 Laue class: 1 1 2/m
Comment lines are directly the names of the variables as given below.
LINE 37: S_400, S_040, S_004, S_220, S_202 (5 reals)
LINE 37-1: CS_400, CS_040, CS_004, CS_220, CS_202 (Codewords 5 reals)
LINE 37-2: S_022, S_112, S_310, S_130 (4 reals)
LINE 37-3: CS_022, CS_112, CS_310, CS_130 (Codewords 4 reals)

 

Strain-Model = 3 Laue class: mmm
Comment lines are directly the names of the variables as given below.
LINE 37: S_400, S_040, S_004, S_220, S_202, S_022 (6 reals)
LINE 37-1: CS_400, CS_040, CS_004, CS_220, CS_202, CS_022 (Codewords 6 reals)

 

Strain-Model= 4, 5 Laue classes: 4/m, 4/mmm
Comment lines are directly the names of the variables as given below.
LINE 37: S_400, S_004, S_220, S_202 (4 reals)
LINE 37-1: CS_400, CS_004, CS_220, CS_202 (Codewords 4 reals)

 

Strain-Model= 6, 7 Laue classes: -3 R, -3m R
Comment lines are directly the names of the variables as given below.
LINE 37: S_400, S_004, S_112, S_211 (4 reals)
LINE 37-1: CS_400, CS_004, CS_112, CS_211 (Codewords 4 reals)

 

Strain-Model= 8, 9, 10, 11, 12 Laue classes: -3, -3m1, -31m, 6/m, 6/mmm
Comment lines are directly the names of the variables as given below.
LINE 37: S_400, S_004, S_112 (3 reals)
LINE 37-1: CS_400, CS_004, CS_112 (Codewords 3 reals)

 

Strain-Model= 13, 14 Laue classes: m3, m3m
Comment lines are directly the names of the variables as given below.
LINE 37: S_400, S_220 (2 reals)
LINE 37-1: CS_400, CS_220 (Codewords 2 reals)

 

(5) Generalized strain model
[Str=1 and Strain-Model=0, or Str=3]
Comment lines are directly the names of the variables as given below.
LINE 37: STR4, STR5, STR6, STR7, STR8, STR9 (6 reals)
LINE 37-1:CSTR4, CSTR5, CSTR6, CSTR7, CSTR8, CSTR9 (Codewords 6 reals)
LINE 37-2: STR10, STR11, STR12, STR13, STR14, STR15 (6 reals)
LINE 37-3:CSTR10, CSTR11, CSTR12, CSTR13, CSTR14, CSTR15 (Codewords 6 reals)

 

Lorentzian strain broadening

(if Npr ≥ 7 and Strain-Model≠0 or. Str=1 or Str=3.)

 

Comment line: ! Lorentzian strain coeff.+ code
LINE 38: XI, CXI (2 reals, one parameter and codeword)


 

Variable

[St1, St2, St3] - Axial microstrain vector
Is the vector defining the axial microstrain.

STR4, STR5, STR6, STR7, STR8
STR9, STR10, STR11, STR12, STR13 – Additional strain parameters
Additional strain parameters. If Str=0 Their meaning depend on the particular value of and
Strain-Model. If Str =1 and Strain-Model = 0, or Str = 3, the STR4 to STR15 parameters
correspond to another (generalized) formulation of the strain parameters. See Mathematical
section for explanation.


SZ1, SZ2, SZ3, SZ4, SZ5, SZ6 – Generalized size parameters
Coefficients of the quadratic form:
DSIZ= ks × d2 ×( SZ1 h2 + SZ2 k2 + SZ3 l2 + SZ4 kl + SZ5 hl + SZ6 hk)
 
Where ks is defined as:
ks=360/π2 × λ 10-3 (2θ space)
ks=2/π × Dtt1 10-3 (TOF and Energy space)

The FWHM of the Lorentzian size broadening is given by the expression:
HL =DSIZ/cosθ (2θ space)
HL =DSIZ d2 (TOF space)

 

S_HKL– Coefficient of the quartic form for strains
Codewords of the size parameters (quadratic form).
The following items correspond to anisotropic strain broadening modelled using a quartic form
in reciprocal space. This correspond to an interpretation of the strains as due to static fluctuations
and correlations between metric parameters [see J. Rodríguez-Carvajal, M.T. Fernandez-Díaz
and J.L. Martínez, J. Phys: Condensed Matter 3, 3215 (1991) ]. The notation used is that of P.
Stephens [Peter W. Stephens, J. Appl. Cryst. 32, 281 (1999)].

  SDT = Σ H+K+L=4 S HKL h H k K l L

 
A maximum of 15 parameters can be given. The input format is different for the different Laue
classes.
 

XI – Lorentzian anisotropic strain parameter
Lorentzian wheigh of the straind broadened profile, if modelized by a pseudo Voigt function
(Npr>7)