Parameter set for beta-Sn

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Martin Diehl 2022-02-12 11:40:30 +01:00
parent eb0fca9222
commit 3bdfc29fb2
4 changed files with 75 additions and 0 deletions

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references:
- J.A. Rayne and B.S. Chandrasekhar,
Physical Review 120(5):1658-1663, 1960,
https://doi.org/10.1103/PhysRev.120.1658
- https://en.wikipedia.org/wiki/Tin
lattice: tI
c/a: 0.5458 # T=300K (c=31.83nm, a=5.832nm)
rho: 7265.0

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type: thermalexpansion
references:
- V.T. Deshpande and D.B. Sirdeshmukh,
Acta Crystallographica 15:294-295, 1962,
https://doi.org/10.1107/S0365110X62000742,
fitted from Tab. 2
A_11: 1.639e-05
A_11,T: 1.799e-08
A_11,T^2: 1.734e-10
A_33: 3.263e-05
A_33,T: 1.387e-08
A_33,T^2: 5.794e-10
T_ref: 293.15

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type: Hooke
references:
- J.A. Rayne and B.S. Chandrasekhar,
Physical Review 120(5):1658-1663, 1960,
https://doi.org/10.1103/PhysRev.120.1658,
fitted from Fig. 2 and Tab. IV (C_13)
C_11: 72.89e+9
C_11,T: -4.479e+7
C_11,T^2: -3.149e+4
C_12: 59.27e+9
C_12,T: 1.110e+7
C_12,T^2: 1.300e+4
C_13: 35.97e+9
C_13,T: -2.638e+7
C_13,T^2: -1.123e+5
C_33: 88.77e+10
C_33,T: -5.361e+7
C_33,T^2: -2.770e+3
C_44: 22.26e+9
C_44,T: -1.994e+7
C_44,T^2: -9.519e+3
C_66: 24.17e+9
C_66,T: -1.919e+7
C_66,T^2: -1.161e+4
T_ref: 293.15

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type: phenopowerlaw
references:
- A. Chakraborty and P. Eisenlohr,
Journal of Applied Physics 124:025302, 2018,
https://doi.org/10.1063/1.5029933
output: [xi_sl, gamma_sl]
N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8]
n_sl: 6.0
a_sl: 2.0
h_0_sl-sl: 20.0e+6
xi_0_sl: [8.5e+6, 4.3e+6, 10.4e+6, 4.5e+6, 5.6e+6, 5.1e+6, 7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6]
xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6]
h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, # 50
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, # 100
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, -1.0, -1.0, 1.0, 1.0, -1.0, -1.0, 1.0, 1.0, 1.0, # 150
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0] # unused entries are indicated by -1.0
dot_gamma_0_sl: 2.6e-8