source: trunk/Substances.py @ 2763

Last change on this file since 2763 was 2763, checked in by vondreele, 5 years ago

add plotting of reflectometry model scattering profiles
add magnetic scatterin component to refl. models (neutrons)
refactor model GUI
allow rescaling of REFD & PWDR profiles via Scale in Sample Parms
cange int element nos. to float ones in Substances

  • Property svn:eol-style set to native
  • Property svn:keywords set to Date Author Revision URL Id
File size: 2.5 KB
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1"""
2*Substances: Define Materials*
3---------------------------------------------------------------------------------
4
5Defines materials commonly found in small angle & reflectometry experiments.
6GSASII substances as a dictionary ''Substances.Substances'' with these materials.
7
8Each entry in ''Substances'' consists of::
9
10     'key':{'Elements':{element:{'Num':float number in formula},...},'Density':value, 'Volume':,value}
11
12Density & Volume are optional, if one missing it is calculated from the other; if both
13are missing then Volume is estimated from composition & assuming 10A^3 for each atom,
14Density is calculated from that Volume.
15See examples below for what is needed.
16"""
17Substances = {
18'Alumina':{'Elements':{'Al':{'Num':2.},'O':{'Num':3.}},'Density':3.986,},
19'Water':{'Elements':{'O':{'Num':1.},'H':{'Num':2.}},'Density':1.0},
20'Silicon':{'Elements':{'Si':{'Num':8.}},'Volume':160.209},
21'a-Quartz':{'Elements':{'Si':{'Num':3.},'O':{'Num':6.}},'Volume':113.057},
22'Ethanol':{'Elements':{'C':{'Num':2.},'O':{'Num':1},'H':{'Num':6.}},},
23'Polyethylene':{'Elements':{'C':{'Num':1.},'H':{'Num':2.}},'Density':0.93,},
24'Polystyrene':{'Elements':{'C':{'Num':1.},'H':{'Num':1.}},'Density':1.060,},
25'Teflon':{'Elements':{'C':{'Num':1.},'F':{'Num':2.}},'Density':2.25,},
26'Mylar':{'Elements':{'C':{'Num':5.},'H':{'Num':4.},'O':{'Num':2.}},'Density':1.38,},
27'Iron':{'Elements':{'Fe':{'Num':4.}},'Density':7.87,},
28'FeO-wustite':{'Elements':{'Fe':{'Num':4.},'O':{'Num':4.}},'Volume':79.285},
29'Fe2O3-hematite':{'Elements':{'Fe':{'Num':12.},'O':{'Num':18.}},'Volume':301.689},
30'Fe3O4-magnetite':{'Elements':{'Fe':{'Num':24.},'O':{'Num':32.}},'Volume':591.921},
31'Zirconium':{'Elements':{'Zr':{'Num':2.}},'Density':6.51,},
32'Carbon':{'Elements':{'C':{'Num':1.}},'Density':2.27,},
33'Titanium':{'Elements':{'Ti':{'Num':1.}},'Density':4.51,},
34'TiO2-rutile':{'Elements':{'Ti':{'Num':2.},'O':{'Num':4.}},'Volume':62.452},
35'Chromium':{'Elements':{'Cr':{'Num':1.}},'Density':7.19,},
36'Nickel':{'Elements':{'Ni':{'Num':4.}},'Density':8.90,},
37'Copper':{'Elements':{'Cu':{'Num':4.}},'Density':8.96,},
38'Hydroxyapatite':{'Elements':{'Ca':{'Num':5.},'P':{'Num':3.},'O':{'Num':13.},'H':{'Num':1.}},'Density':3.986,},
39'Cr2O3':{'Elements':{'Cr':{'Num':2.},'O':{'Num':3.}},'Density':5.206,},
40'ZrO2':{'Elements':{'Zr':{'Num':1.},'O':{'Num':3,}},'Density':6.134,},
41'Y(0.16)Zr(0.84)O2':{'Elements':{'Y':{'Num':0.16},'Zr':{'Num':0.84},'O':{'Num':2.}},'Density':6.01,},
42}
43# they should not be duplicated in the UserSubstances.py file:
44try:
45    import UserSubstances as userFile
46    Substances.update(userFile.Substances)
47except:
48    pass
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