/INPUT/aneos.input
Unknown | 125 lines | 125 code | 0 blank | 0 comment | 0 complexity | a1f6e62e029032bbc4a2f05d810e1a64 MD5 | raw file
1*materials=5
2*ANEOS 'Water, Ice, Serpentine, Dunite, Iron'
3************************************************************************
4aneos1 -1 'test for water' THUG=-1 RHUG=-1 LONG
5* nel neos rhoref tref pref Bref Grun. Tdebye
6**aneos2 2 4 1.08 0.02009 0 -1.6e5 0.3 -0.045
7aneos2 2 4 1.11 0.02008 0 -1.8e5 0.58 -0.045
8* Tg 3C24 Es Tmelt C53 C54 H0 C41
9*aneos3 1.3 2 5.e10 0.0207 0 0 0 0
10aneos3 1.3 2 4.7e10 0.0210 0 0 0 0
11* rhomin D1 D2 D3 D4 D5 Hf -rholiq
12aneos4 0 0 0 0 0 0 2.05e9 -1.
13* Up Lo alpha beta gamma C60 C61 C62
14aneos5 0 0 0. 0. 0. 0.4 0. 0.3
15* Ionization model Reactive chemistry Molecular Clusters Pc
16* Flag Eshift Sshift Rbond Ebind IntDOF flag exp
17ANEOS6 0 0. 0. 5.E-8 3.2 0. 1. 2.4
18*ANEOS6 1 0. 0. 5.E-8 3.2 0. 1. 2.4
19*ANEOS6 1 0. 0. 0 0 0. 0 0
20* Zi fi
21aneos7 1 2./3.
22aneos8 8 1./3.
23*************************************************************************
24aneos1 -2 'test for ice' THUG=-1 RHUG=-1 LONG
25* nel neos rhoref tref pref Bref Grun. Tdebye
26*wataneos2 2 4 1.11 0.02008 0 -1.8e5 0.58 -0.045
27aneos2 2 4 1.11 0.02008 0 -1.7e5 0.58 -0.045
28* Tg 3C24 Es Tmelt C53 C54 H0 C41
29*wataneos3 1.3 2 4.7e10 0.0210 0 0 0 0
30aneos3 .9 2 3.34e10 0.0224 0 0 0 0
31* rhomin D1 D2 D3 D4 D5 Hf -rholiq
32aneos4 0 0 0 0 0 0 4.85e9 -1.
33* Up Lo alpha beta gamma C60 C61 C62
34aneos5 0 0 0. 0. 0. 0.8 0. 0.26
35* Ionization model Reactive chemistry Molecular Clusters Pc
36* Flag Eshift Sshift Rbond Ebind IntDOF flag exp
37ANEOS6 0 0. 0. 0.E-8 3.2 0. 1. 1.8
38*ANEOS6 1 0. 0. 0.E-8 3.2 0. 1. 1.8
39*ANEOS6 1 0. 0. 0 0 0. 0 0
40* Zi fi
41aneos7 1 2./3.
42aneos8 8 1./3.
43**************************************************************************
44* ANEOS parameters for serpentine (using LONG option, but setting extra
45* parameters to zero)
46aneos1 -3 'Serpentine' THUG=-1 RHUG=-1 LONG
47aneos2 4 4 2.5 0 0 -5.352e5 0.51 3.892e-2
48aneos3 0.73015 2 2.5e11 0.1871 0 0 0 0
49aneos4 0 3.7778 4.1516 4.25e11 4.3627e12 2.e12 0 0
50aneos5 0. 0 0 0 0 0. 0. 0
51aneos6 0 0 0 0 0 0 0 0
52* Zi fi (composition Mg3Si2O5(OH)4)
53aneos7 12 3./18.
54aneos8 14 2./18.
55aneos8 8 9./18.
56aneos8 1 4./18.
57******** END input for ANEOS
58*
59*aneos1 -3 'Serpentine' THUG=-1 RHUG=-1
60* includes solid-solid transition, and so does not include solid-liquid melt
61* nel neos rhoref tref pref Bref Grun. Tdebye
62*aneos2 4 4 2.5 0 0 -5.352e5 0.51 3.892e-2
63* Tg 3C24 Es Tmelt C53 C54 H0 C41
64*aneos3 0.73015 2 2.5e11 0.1871 0 0 0 0
65* rhomin D1 D2 D3 D4 D5 Hf -rholiq
66*aneos4 0 3.7778 4.1516 4.25e11 4.3627e12 2.e12 0 0
67* Up Lo alpha beta gamma C60 C61 C62
68* alpha, beta, gamma <1/2; gamma>beta
69*aneos5 0. 0 0 0 0 0. 0. 0
70* Flag Eshift Sshift
71*aneos6 1 0 0 0 0 0 0 0
72* Zi fi (composition Mg3Si2O5(OH)4)
73*aneos7 12 3./18.
74*aneos8 14 2./18.
75*aneos8 8 9./18.
76*aneos8 1 4./18.
77**************************************************************************
78ANEOS -4 'ANEOS DUNITE WITH MOLECULES' RHUG=-1 THUG=-1. LONG
79* includes solid-solid, and so does not include solid-liquid melt
80* nelem type rho0 temp0(eV) press0 B0/-Cbulk Grun Tdebye(eV)
81ANEOS2 3 4 3.32 0. 0. -6.6E5 .82 0.057
82*
83* Critical Pt. Adj Thermal Conduction
84* S 3*C24 Esep Tmelt C53 C54 H0 C41
85ANEOS3 0.86 2. 1.3E11 0.19 0. 0. 0. 0.
86*
87* Solid-solid phase transition data
88* rhomin D1 D2 D3 D4 D5 Hfusion -rholiq
89ANEOS4 0. 4.65 4.9 6.6E11 3.5E12 1.3E13 0. 0.
90*
91* Cold comp. limits Liquid EOS params Interpolation params
92* Up L0 alpha beta gamma C60 C61 C62
93ANEOS5 0. 0. 0. 0. 0. 0. 0. 0.
94*
95* Ionization model Reactive chemistry Molecular Clusters Pc
96* Flag Eshift Sshift Rbond Ebind IntDOF flag exp
97ANEOS6 1 0. 0. 1.5E-8 8. 0. 1. 1.25
98*
99* Elements in material (number must = nelem)
100* Z Atomic Fraction
101ANEOS7 8 0.571
102ANEOS8 12 0.286
103ANEOS9 14 0.143
104**************************************************************************
105* new LONG version of IRON 11-2-01
106* ANEOS parameters for Iron (using LONG option, but setting extra parameters
107* to zero)
108*ANEOS 'IRON 2 - GAMMA IRON MELT' TUNIT=EV
109ANEOS1 -5 'IRON-2' RHUG=-1 THUG=-1 LONG
110ANEOS2 1. 4. 7.85 0. 0. 1.45E12 1.690 -.0400
111ANEOS3 0.0 2. 8.200E10 .15588 0.0 0.0 0.0 0.0
112ANEOS4 0.0 0.0 0.0 0.0 0.0 0.0 2.471E9 0.955
113ANEOS5 0. 0. 0. 0. 0. 0. 0. 0.
114ANEOS6 0 0. 0. 0. 0. 0. 0. 0.
115ANEOS5 26. 1.
116*
117*ANEOS1 -5 'IRON-2' RHUG=-1 THUG=-1
118* V1 V2 V3 V4 V5 V6 V7 V8
119*ANEOS2 1 4 7.85 0. 0. 1.45E12 1.690 -.0400
120* V9 V10 V11 V12 V13 V14 V15 V16
121*ANEOS3 0.0 2. 8.200E10 .15588 0.0 0.0 0.0 0.0
122* V17 V18 V19 V20 V21 V22 V23 V24
123*ANEOS4 0.0 0.0 0.0 0.0 0.0 0.0 2.471E9 0.955
124* Z(I) F(I)
125*ANEOS5 26. 1.