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