Tools
能量函数导出与打印模块
能量函数导出
多元相的能量导出 （MultiComponentPhase_Vector）
示例文件：
config.json
{
"clear": true,
"components": [
"PB",
"VA"
],
"filename": "results/pbpdva/property-453.csv",
"omp_threads": 1,
"path": "results/pbpdva",
"phase": [
{
"diffusion_potential": {
"G_Pb": -5000,
"G_Pd": -20000,
"G_Va": -10000,
"L_PbPd0": -120000,
"L_PbPd1": 180000,
"name": "fcc",
"return_type": "dp",
"threshold": 1e-09,
"type": "PorePhaseFunctor"
},
"diffusivity": {
"D_vacancy": 1e-16,
"QPb_Pb": 140000.0,
"QPb_Pd": 147500.0,
"QPd_Pb": 140500.0,
"QPd_Pd": 148000.0,
"type": "DarkenModel_I"
},
"element": [
"PB",
"VA"
],
"gibbs_energy": {
"G_Pb": -5000,
"G_Pd": -20000,
"G_Va": -10000,
"L_PbPd0": -120000,
"L_PbPd1": 180000,
"name": "fcc",
"return_type": "gm",
"threshold": 1e-09,
"type": "PorePhaseFunctor"
},
"name": "fcc",
"second_derivative_matrix": {
"G_Pb": -5000,
"G_Pd": -20000,
"G_Va": -10000,
"L_PbPd0": -120000,
"L_PbPd1": 180000,
"name": "fcc",
"return_type": "ddp",
"threshold": 1e-09,
"type": "PorePhaseFunctor"
},
"type": "MultiComponentCustomPhase"
},
{
"diffusion_potential": {
"G_Va": 13590.0,
"eq_vacancy_composition": 0.001,
"name": "liquid",
"threshold": 1e-09,
"type": "PBPDVAMaDiffusionPotentialFunctor"
},
"diffusivity": {
"D_vacancy": 1e-16,
"QPb_Pb": 140000.0,
"QPb_Pd": 148000.0,
"QPd_Pb": 140000.0,
"QPd_Pd": 148000.0,
"type": "DarkenModel_I"
},
"element": [
"PB",
"VA"
],
"gibbs_energy": {
"G_Va": 13590.0,
"eq_vacancy_composition": 0.001,
"name": "liquid",
"threshold": 1e-09,
"type": "PBPDVAMaEnergyFunctor"
},
"name": "liquid",
"second_derivative_matrix": {
"G_Va": 13590.0,
"eq_vacancy_composition": 0.001,
"name": "liquid",
"threshold": 1e-09,
"type": "PBPDVAMaSecondDerivative"
},
"type": "MultiComponentCustomPhase"
},
{
"diffusion_potential": {
"G_Pb": -5000,
"G_Pd": -10000,
"G_Va": -10000,
"L_PbPd0": -120000,
"L_PbPd1": 180000,
"name": "pore",
"return_type": "dp",
"threshold": 1e-09,
"type": "PorePhaseFunctor"
},
"diffusivity": {
"D_vacancy": 1e-16,
"QPb_Pb": 140000.0,
"QPb_Pd": 147500.0,
"QPd_Pb": 140500.0,
"QPd_Pd": 148000.0,
"type": "DarkenModel_I"
},
"element": [
"PB",
"VA"
],
"gibbs_energy": {
"G_Pb": -5000,
"G_Pd": -10000,
"G_Va": -10000,
"L_PbPd0": -120000,
"L_PbPd1": 180000,
"name": "pore",
"return_type": "gm",
"threshold": 1e-09,
"type": "PorePhaseFunctor"
},
"name": "pbpd3",
"second_derivative_matrix": {
"G_Pb": -5000,
"G_Pd": -10000,
"G_Va": -10000,
"L_PbPd0": -120000,
"L_PbPd1": 180000,
"name": "pore",
"return_type": "ddp",
"threshold": 1e-09,
"type": "PorePhaseFunctor"
},
"type": "MultiComponentCustomPhase"
},
{
"diffusion_potential": {
"G_Pb": -8000,
"G_Pd": -8000,
"G_Va": -10000,
"L_PbPd": 5000,
"name": "pore",
"return_type": "dp",
"threshold": 1e-09,
"type": "PorePhaseFunctor"
},
"diffusivity": {
"D_vacancy": 1e-16,
"QPb_Pb": 140000.0,
"QPb_Pd": 147500.0,
"QPd_Pb": 140500.0,
"QPd_Pd": 148000.0,
"type": "DarkenModel_I"
},
"element": [
"PB",
"VA"
],
"gibbs_energy": {
"G_Pb": -8000,
"G_Pd": -8000,
"G_Va": -10000,
"L_PbPd": 5000,
"name": "pore",
"return_type": "gm",
"threshold": 1e-09,
"type": "PorePhaseFunctor"
},
"name": "pore",
"second_derivative_matrix": {
"G_Pb": -8000,
"G_Pd": -8000,
"G_Va": -10000,
"L_PbPd": 5000,
"name": "pore",
"return_type": "ddp",
"threshold": 1e-09,
"type": "PorePhaseFunctor"
},
"type": "MultiComponentCustomPhase"
}
],
"setting": [
{
"values": 453,
"varname": "temperature"
},
{
"density": 50,
"low": 0.0001,
"type": "range",
"up": 1,
"varname": "PB"
},
{
"density": 50,
"low": 0.0001,
"type": "range",
"up": 1,
"varname": "VA"
}
],
"type": "MultiComponentPhasePrint"
}
config.yaml
omp_threads: 1
components: [PB, VA]
type: MultiComponentPhasePrint
filename: results/pbpdva/property-453.csv
path: results/pbpdva
clear: true
setting:
- varname: temperature
values: 453
- varname: PB
type: range
low: 0.0001
up: 1
density: 50
- varname: VA
type: range
low: 0.0001
up: 1
density: 50
phase:
- !include models/solution/fcc.yaml
- !include models/masa/liquid.yaml
- !include models/solution/pbpd3.yaml
- !include models/solution/pore.yaml