以下为该篇论文中的势参数A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses
Element Partial charge (e)
O −0.945
Si 1.89
B 1.4175
Ca 0.945
Na 0.4725
Ti 1.89
Al 1.4175
Fe3+ 1.4175
Fe2+ 0.945
Mg 0.945
K 0.4725
Bond Aij (eV) ρij (Å) Cij (eV·Å6)
O O 9022.79 0.265 85.0921
Si O 50306.10 0.161 46.2978
B O 206941.81 0.124 35.0018
B B 484.40 0.35 0.0
Si B 337.70 0.29 0.0
Na O 120303.80 0.17 0.0
Ca O 155667.70 0.178 42.2597
Ti O 50126.64 0.178 46.2978
Al O 28538.42 0.172 34.5778
Fe3+ O 8020.27 0.19 0.0
Fe2+ O 13032.93 0.19 0.0
Mg O 32652.64 0.178 27.2810
K O 2284.77 0.29 0.0
第一组
set type 1 charge 1.89 # Si
set type 2 charge 1.4175 # B
set type 3 charge 0.945 # Ca
set type 4 charge -0.945 # O
group Si type 1
group B type 2
group Ca type 3
group O type 4
Bond Aij (eV) ρij (Å) Cij (eV·Å6)
pair_coeff * * 0.00000000 1.000 0.00000000 # others
pair_coeff 1 2 337.70 0.29 0.0
pair_coeff 1 4 50306.10 0.161 46.2978
pair_coeff 2 2 484.40 0.35 0.0
pair_coeff 2 4 206941.81 0.124 35.0018
pair_coeff 3 4 155667.70 0.178 42.2597
pair_coeff 4 4 9022.79 0.265 85.0921
上一次跑的第一组势参数，缺少B-B
pair_coeff * * 0.00000000 1.000 0.00000000 # others
pair_coeff 1 2 337.70000 0.290000 0.0000
pair_coeff 1 4 50306.100 0.161000 46.2978
pair_coeff 2 4 206941.81 0.124000 35.0018
pair_coeff 3 4 155667.70 0.178000 42.2597
pair_coeff 4 4 9022.7900 0.265000 85.0921
第二组
set type 1 charge 1.89 # Si
set type 2 charge 1.4175 # Al
set type 3 charge 1.4175 # B
set type 4 charge 0.945 #Ca
set type 5 charge -0.945 # O
group Si type 1
group Al type 2
group B type 3
group Ca type 4
group O type 5
pair_coeff * * 0.00000000 1.000 0.00000000 # others
pair_coeff 1 3 337.70 0.29 0.0 # Si-B
pair_coeff 1 5 50306.10 0.161 46.2978 # Si-O
pair_coeff 2 5 28538.42 0.172 34.5778 # Al-O
pair_coeff 3 3 484.40 0.35 0.0 # B-B
pair_coeff 3 5 206941.81 0.124 35.0018 # B-O
pair_coeff 4 5 155667.70 0.178 42.2597 # Ca-O
pair_coeff 5 5 9022.79 0.265 85.0921 # O-O
上一次跑的第一组势参数，缺少B-B
pair_coeff * * 0.00000000 1.000 0.00000000 # others
pair_coeff 1 3 337.70000 0.290000 0.0000
pair_coeff 2 2 484.40000 0.350000 0.0000
pair_coeff 1 5 50306.100 0.161000 46.2978
pair_coeff 2 5 28538.420 0.172000 34.5778
pair_coeff 3 5 206941.81 0.124000 35.0018
pair_coeff 4 5 155667.70 0.178000 42.2597
pair_coeff 5 5 9022.7900 0.265000 85.0921
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BMH 势参数, Molecular Dynamics Simulation of the Structure and Properties of CaO-SiO2-CaF2 Slag Systems
CaO-SiO2-CaF2
Atom1 Atom2 Aij(eV) Bij(1/Å) Cij(eV·Å6)
O O 1497693.5 5.88 17.34
O Ca 718136 6.06 8.67
O F 1046135.4 5.88 17.34
O Si 62821.4 6.06 0
Ca Ca 329193.3 6.25 4.34
Ca F 496191.5 6.06 8.67
Ca Si 26686.2 6.25 0
F F 730722.8 5.88 17.34
F Si 43406 6.06 0
Si Si 2163.3 6.25 0
BMH 势参数, Effect of Magnetic Field on CaO–SiO2–CaF2 Mould Flux: New Insight from Molecular Dynamic Simulation
CaO–SiO2–CaF2
Atom 1 Atom 2 Aij (eV) Bij (1/Å) Cij (eV·Å6)
Si Si 2163.3 6.25 0
Si O 62821.4 6.06 0
Si Ca 26686.2 6.25 0
Si F 43406 6.06 0
Ca Ca 329193.3 6.25 4.34
Ca O 718136 6.06 8.67
Ca F 496191.5 6.06 8.67
F F 730722.8 5.88 17.34
F O 1046135.4 5.88 17.34
O O 1497693.5 5.88 17.34
BMH 势参数, Effect of Fluorine on Melt Structure for CaO–SiO2–CaF2 and CaO–Al2O3–CaF2 by Molecular Dynamics Simulations
CaO–SiO2–CaF2
Atom 1 Atom 2 Aij/(eV) ρij/(Å) Cij/(eV·Å6)
Si Si 4142.15 0.16 0
Si Ca 26674.68 0.16 0
Si O 62794.37 0.165 0
Si F 43406.00 0.165 0
Ca Ca 329051.6 0.16 4.355
Ca O 717827.0 0.165 8.67
Ca F 496191.5 0.165 8.67
O O 1497049.0 0.17 17.34
O F 1046135.4 0.17 17.34
F F 730722.8 0.17 17.34
Al Al 4142.149 0.16 0.0
Al Ca 36918.57 0.16 0.0
Al O 86057.58 0.165 0.0
Al F 59481.584 0.165 0.0
BMH 势参数, Effective Mechanism of B2O3 on the Structure and Viscosity of CaO–SiO2–B2O3-based Melts
CaO–SiO2–B2O3
Atom1 Atom2 Aij [eV] Bij [1 Å1] Cij [eV Å6]
O O 1497049.00 5.88 17.34
O B 86057.58 6.06 0
O Si 62794.37 6.06 0
O Ca 717827.00 6.06 8.67
Ca Ca 329051.60 6.25 4.335
Ca Si 26674.68 6.25 0
Ca B 36918.57 6.25 0
Si Si 2162.39 6.25 0
B B 4142.15 6.25 0