Tools

相平衡计算及驱动力计算模块

相平衡计算及驱动力计算

多元多相平衡

所使用的功能类为AdvancedEquilibriumSolver

::callout 配置文件示例: NiAlCrRe的固液平衡计算

type: AdvancedEquilibriumSolver
path: results/advanced_equilibrium_solver

clear: true

phase:
- type: MultiComponentCustomPhase
  name: Liquid
  element: [Al, Cr, Re]
  gibbs_energy:
    type: NiAlCrRe_GM_LIQUID_Functor
  diffusion_potential:
    type: NiAlCrRe_DP_LIQUIDNI_Functor
  second_derivative_matrix:
    type: NiAlCrRe_DDP_LIQUIDNI_Functor
  diffusivity:
    type: ConstantMultiComponentFunctor
    value: 0

- type: MultiComponentCustomPhase
  name: FCC
  element: [Al, Cr, Re]
  gibbs_energy:
    type: NiAlCrRe_GM_FCC_A1_Functor
  diffusion_potential:
    type: NiAlCrRe_DP_FCC_A1NI_Functor
  second_derivative_matrix:
    type: NiAlCrRe_DDP_FCC_A1NI_Functor
  diffusivity:
    type: ConstantMultiComponentFunctor
    value: 0

T: 1735
c0: [0.01, 0.01, 0.01]

option:
  step: 0.01
  tolerance: 1.0e-08

::

两相驱动力计算

所使用的功能类为SinglePointDualPhaseCalculation
配置文件示例: NiAlCrRe的固液的驱动力计算
type: SinglePointDualPhaseCalculation
path: ./results/eq

clear: true

matrix_phase:
  type: MultiComponentCustomPhase
  name: Liquid
  element: [Al, Cr, Re]
  gibbs_energy:
    type: NiAlCrRe_GM_LIQUID_Functor
  diffusion_potential:
    type: NiAlCrRe_DP_LIQUIDNI_Functor
  second_derivative_matrix:
    type: NiAlCrRe_DDP_LIQUIDNI_Functor
  diffusivity:
    type: ConstantMultiComponentFunctor
    value: 0

precipitate_phase:
  type: MultiComponentCustomPhase
  name: FCC
  element: [Al, Cr, Re]
  gibbs_energy:
    type: NiAlCrRe_GM_FCC_A1_Functor
  diffusion_potential:
    type: NiAlCrRe_DP_FCC_A1NI_Functor
  second_derivative_matrix:
    type: NiAlCrRe_DDP_FCC_A1NI_Functor
  diffusivity:
    type: ConstantMultiComponentFunctor
    value: 0

T: 1735
c1: [0.01, 0.01, 0.01]
c2: [0.02, 0.02, 0.02]

二元两相相平衡计算

所使用的功能类为SinglePointDualPhaseCalculation
配置文件示例: 573 K 下 Pb-Pd 二元合金的液相与 PbPd3 相平衡计算
{
    "type": "SinglePointDualPhaseCalculation",
    "path": "./.cache",
    "clear": true,
    "matrix_phase": {
        "type": "BinaryCustomPhase",
        "name": "liquid",
        "gibbs_energy": {"type": "PbPdLiquidGibbsEnergy"},
        "diffusion_potential": {"type": "PbPdLiquidDiffusionPotential"},
        "diffusivity": {"type": "ConstantBinaryFunctor", "value": 1.0e-16}
    },
    "precipitate_phase": {
        "type": "BinaryParabolicPhase",
        "name": "pbpd3",
        "c": 0.25,
        "delta": 0.02,
        "dp_left": -119035.6,
        "dp_right": 1474.3,
        "gm": -57004.6,
        "Dave": 1.0e-17
    },
    "T": 573,
    "c": [
        0.45
    ],
    "step": 1.0e-8,
    "eps_phi": 1.0e-8,
    "eps_dp": 1.0e-4
}
计算结果示例
[Info] PhaseFieldApp Compiled at: Jul 11 2023 11:32:51
Single point calculation: 
Matrix phase: liquid
Precipitate phase: pbpd3
Temperature: 573 K
Total composition: [0.45, ]
Matrix composition: []
Precipitate composition: []
Matrix phase fraction: -1

Local equilibrium information: 
c = [0.45, ]
c1 = [0.45, ]
c2 = [0.259492, ]
phi1 = 1
phi2 = 0

二元多相平衡计算

配置文件示例: 573 K 下 Pb-Pd 二元合金的合金成分为0.2678时，液相、Fcc与 PbPd3 相平衡计算
{
    "type": "SinglePointMultiPhaseCalculation",
    "path": "./results/binary-multi",
    "clear": true,
    "phase":[
        {
            "type": "BinaryCustomPhase",
            "name": "liquid",
            "gibbs_energy": {"type": "PbPdLiquidGibbsEnergy"},
            "diffusion_potential": {"type": "PbPdLiquidDiffusionPotential"},
            "diffusivity": {"type": "ConstantBinaryFunctor", "value": 1.0e-16}
        },
        {
            "type": "BinaryParabolicPhase",
            "name": "pbpd3",
            "c": 0.25,
            "delta": 0.02,
            "dp_left": -119035.6,
            "dp_right": 1474.3,
            "gm": -60006.4,
            "Dave": 1.0e-17
        },
        {
            "type": "BinaryCustomPhase",
            "name": "fcc",
            "gibbs_energy": {"type": "PbPdFCCGibbsEnergy"},
            "diffusion_potential": {"type": "PbPdFCCDiffusionPotential"},
            "diffusivity": {"type": "ConstantBinaryFunctor", "value": 1.0e-16}
        }
    ],    
    "T": 573,
    "c": [0.2678],
    "phi": [0, 1, 0],
    "step": 1.0e-9,
    "eps_df": 1.0e-4,
    "eps_dp": 1.0e-4
}

Cahn-Hilliard模块

能量函数导出与打印模块