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多维插值能量耦合模块

多维插值耦合能量的实例

以CuNiSi为例，说明采用多维插值实现能量输入来进行相场模拟的示例。

Step 1: 能量输入文件的生成

首先需要生成相场模拟所需的能量输入文件，以下给出输出液相和固相的能量输入文件的示例。

因为示例模型的扩散系数设置为常数，所以其相关的输入在后续模拟中可以暂时不考虑。最终得到的输入文件为：
  • cunisi_liquid_energy.cchi
  • cunisi_fcc_a1_energy.cchi

液相的能量输入文件生成

液相能量生成所需的配置文件
type: MockMultiComponentPhase_Vector
omp_threads: 64
elements: [NI, SI]
mock_setting:
  NI:
    lower: 0
    upper: 0.1
    threshold: 1.0e-07
    types: [logit, logit, linear]
    grid_points: [1.0e-4, 1.0e-2, 0.1]
    grid_nums: [20, 80, 100]
  SI:
    lower: 0
    upper: 0.1
    threshold: 1.0e-07
    types: [logit, logit, linear]
    grid_points: [1.0e-4, 1.0e-2, 0.1]
    grid_nums: [20, 80, 100]
  T:
    lower: 1300
    upper: 1400
    threshold: 1300
    types: [sqrt]
    grid_points: [1400]
    grid_nums: [20]
validate_setting:
  NI:
    lower: 0
    upper: 0.1
    threshold: 1.0e-07
    types: [log]
    grid_points: [0.1]
    grid_nums: [20]
  SI:
    lower: 0
    upper: 0.1
    threshold: 1.0e-07
    types: [log]
    grid_points: [0.1]
    grid_nums: [20]
  T:
    lower: 1300
    upper: 1400
    threshold: 1300
    types: [linear]
    grid_points: [1400]
    grid_nums: [10]
energy_destination: cunisi_liquid_energy.cchi
diffusion_destination: cunisi_liquid_diffusion.cchi
phase:
  energy:
    type: CuNiSiNoMagn_Vector_Liquid
    ncomp: 2
  interdiffusivity:
    type: ConstantMatrixMultiComponentFunctor_Vector
    values: [1.0e-9, 0.0, 0.0, 1.0e-9]
  element: [NI, SI]
  name: Liquid
  type: MultiComponentPhase_Vector
path: results
enable_check: true

固相的能量输入文件生成

固相能量生成所需的配置文件
type: MockMultiComponentPhase_Vector
omp_threads: 64
elements: [NI, SI]
mock_setting:
  NI:
    lower: 0
    upper: 0.1
    threshold: 1.0e-07
    types: [logit, logit, linear]
    grid_points: [1.0e-4, 1.0e-2, 0.1]
    grid_nums: [20, 80, 100]
  SI:
    lower: 0
    upper: 0.1
    threshold: 1.0e-07
    types: [logit, logit, linear]
    grid_points: [1.0e-4, 1.0e-2, 0.1]
    grid_nums: [20, 80, 100]
  T:
    lower: 1300
    upper: 1400
    threshold: 1300
    types: [sqrt]
    grid_points: [1400]
    grid_nums: [20]
validate_setting:
  NI:
    lower: 0
    upper: 0.1
    threshold: 1.0e-07
    types: [log]
    grid_points: [0.1]
    grid_nums: [20]
  SI:
    lower: 0
    upper: 0.1
    threshold: 1.0e-07
    types: [log]
    grid_points: [0.1]
    grid_nums: [20]
  T:
    lower: 1300
    upper: 1400
    threshold: 1300
    types: [linear]
    grid_points: [1400]
    grid_nums: [10]
energy_destination: cunisi_fcc_a1_energy.cchi
diffusion_destination: cunisi_fcc_a1_diffusion.cchi
phase:
  energy:
    type: CuNiSiNoMagn_Vector_Fcc_A1
    ncomp: 2
  interdiffusivity:
    type: ConstantMatrixMultiComponentFunctor_Vector
    values: [1.0e-14, 0.0, 0.0, 1.0e-14]
  element: [NI, SI]
  name: Liquid
  type: MultiComponentPhase_Vector
path: results
enable_check: true

Step 2: 相场模拟

在进行相场模拟之前，需要先将生成的能量输入文件放置到与配置文件相同的文件夹，或者将配置文件中与能量相关的路径设置为全局路径。在配置文件中，mdinterp用于指定能量输入文件的路径，mdinterp的路径可以是相对路径，也可以是绝对路径。
凝固过程相场模拟示例文件
alpha:
  energy:
    type: MDInterpFunctor_Vector
    ncomp: 2
    mdinterp: mock/cunisi_liquid_energy.cchi
    ninput: 3
    ntarget: 3
  interdiffusivity:
    type: ConstantMatrixMultiComponentFunctor_Vector
    values: [4.636237609126011e-09, 0, 0, 3.1347997340392758e-09]
  element: [NI, SI]
  name: Liquid
  type: MultiComponentPhase_Vector
beta:
  energy:
    type: MDInterpFunctor_Vector
    ncomp: 2
    mdinterp: mock/cunisi_fcc_a1_energy.cchi
    ninput: 3
    ntarget: 3
  interdiffusivity:
    type: ConstantMatrixMultiComponentFunctor_Vector
    values: [1.98172e-13, -1.14452e-13, -1.78916e-13, 1.41911e-12]
  element: [NI, SI]
  name: Fcc_A1
  type: MultiComponentPhase_Vector
anisotropy:
  mobility: [0.5]
  parameters: [0.5]
  type: CubicAnisotropyYang
boundary_condition:
  BC0X:
    type: PERIODIC
  BC0Y:
    type: PERIODIC
  BC0Z:
    type: PERIODIC
  BCNX:
    type: PERIODIC
  BCNY:
    type: PERIODIC
  BCNZ:
    type: PERIODIC
clear: true
elements: [Si, Ni, Cu]
flag:
  average: true
  rotation: false
mesh:
  current_time: 0
  dt: 1.0e-6
  dx: 1.0e-6
  nx: 130
  ny: 90
  nz: 1
  simulation_time: 3
nucleation:
- type: SetWhole
  variable:
  - value: [1, 0]
    varname: phi
  - value: [0.0162, 0.0077]
    varname: c1
  - value: [0.0162, 0.0077]
    varname: c2
- point: [50, 50, 0]
  radius: 4
  smooth: true
  smooth_variable: phi
  type: SetSphere
  variable:
  - value: [0, 1]
    varname: phi
  - value: [0.01418, 0.01005]
    varname: c1
  - value: [0.01835, 0.00518]
    varname: c2
  width: 6
omp_threads: 64
output:
  every_number: 50
  factor: 2
  final_time: 360000
  initial_interval: 0.001
  output_time: 0
  variable: []
parameter:
  P: [1.92188057302129e-7, 1.37625897704027e-7]
  Vm: 1.0e-05
  eta: 6.0e-06
  mu: 3.6029977398687324e-10
  sigma: 0.24
path: results/solidification
temperature:
  T: 1358.15
  dTdt: -1.0
  dTdx: 0
  dTdy: 0
  dTdz: 0
  type: LinearTemperature
type: MultiComponentPhaseField_Vector

开发环境配置

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基于多维插值耦合策略的相场模拟模块说明