合金凝固模块

在曙光超算中，已发布版本位于/work/share/ac21ujhbvo/local/mesospire/，用户可查看目录获取最新版本。

基本参数说明

parameter

Name	Note	Required	Type
T	温度，单位开尔文	✅
P	界面渗透率，对应固液界面不同元素的界面渗透率	✅	数组
Vm	摩尔体积	✅
mu	界面迁移率	✅
sigma	界面能	✅
eta	界面厚度	✅

phase

Name	Note	Required	Type
liquid	液相能量及扩散动力学参数设置	✅	MultiComponentCustomPhase
solid	固相能量及扩散动力学参数设置	✅	MultiComponentCustomPhase

boundary_condition

Name	Note	Required	Type
BC0X	边界条件0X	✅	ZEROFLUX / PERIODIC
BCNX	边界条件NX	✅	ZEROFLUX / PERIODIC
BC0Y	边界条件0Y	✅	ZEROFLUX / PERIODIC
BCNY	边界条件NY	✅	ZEROFLUX / PERIODIC
BC0Z	边界条件0Z	✅	ZEROFLUX / PERIODIC
BCNZ	边界条件NZ	✅	ZEROFLUX / PERIODIC

nucleation （类型为数组）

flag

Name	Note	Required	Default
average	驱动力平均化开关	✅	false
roation	时候转动晶粒	✅	false

anisotropy

Name	Note	Required	Type
type	各向异性函数的种类	✅
parameters	界面能各向异性参数	✅	数组
mobility	界面迁移率各向异性参数	✅	数组

output

Name	Note	Required	Type
output_time	待补充	✅
initial_interval	初始输出时间间隔	✅
every_number	增大输出时间间隔的输出次数	✅
factor	增大输出时间间隔的输出次数时的倍数	✅
variable	自定义输出的额外变量	✅	数组

配置文件示例

config.yaml

omp_threads: 64
type: AlloySolidification
path: ./results/alsimg
clear: true
mesh:
  nx: 200
  ny: 200
  nz: 1
  dx: 1.0e-07
  dt: 1.0e-08
  current_time: 0
  simulation_time: 0.02
elements: [SI, MG, AL]

parameter:
  T: 750
  P: [1.0e-4, 1.0e-4]
  Vm: 1.0e-05
  mu: 5.0e-11
  sigma: 0.6
  eta: 6.0e-07

phase:
  liquid:
    type: MultiComponentCustomPhase
    name: liquid
    element: [SI, MG]
    gibbs_energy:
      type: AlMgSiFCCGibbsEnergy
    diffusion_potential:
      type: AlMgSiFCCDiffusionPotential
    diffusivity:
      type: ConstantMatrixMultiComponentFunctor
      values: [4.27112e-09, 7.83419e-11, 2.75805e-09, 8.92056e-10]

  solid:
    type: MultiComponentCustomPhase
    name: liquid
    element: [SI, MG]
    gibbs_energy:
      type: AlMgSiFCCGibbsEnergy
    diffusion_potential:
      type: AlMgSiFCCDiffusionPotential
    diffusivity:
      type: ConstantMatrixMultiComponentFunctor
      values: [9.40721e-14, 8.38687e-16, 1.96669e-13, 1.87486e-15]

boundary_condition:
  BC0X:
    type: PERIODIC
  BCNX:
    type: PERIODIC
  BC0Y:
    type: PERIODIC
  BCNY:
    type: PERIODIC

nucleation:
- type: SetWhole
  variable:
  - varname: phi
    value: [1, 0]
  - varname: c_liquid
    value: [0.087, 0.0053, 0.087, 0.0053]
  - varname: c_solid
    value: [0.087, 0.0053, 0.087, 0.0053]

- type: SetSphere
  point: [100, 100, 0]
  radius: 3
  smooth: true
  smooth_variable: phi
  width: 6
  variable:
  - varname: phi
    value: [0, 1]
  - varname: c_liquid
    value: [0.087, 0.0053, 0.087, 0.0053]
  - varname: c_solid
    value: [0.087, 0.0053, 0.087, 0.0053]

flag:
  average: true
  rotation: false

anisotropy:
  type: CubicAnisotropyYang
  parameters: [0.3]
  mobility: [0.3]

output:
  output_time: 0
  initial_interval: 1.0e-07
  every_number: 10
  factor: 2
  variable: [dG_liquid_solid]

config.json

{
    "omp_threads": 64,
    "type": "AlloySolidification",
    "path": "./results/config_alsimg_multiconponent",
    "clear": true,
    "mesh": {
        "nx": 200,
        "ny": 200,
        "nz": 1,
        "dx": 1e-07,
        "dt": 1e-08,
        "current_time": 0,
        "simulation_time": 2e-2
    },
    "elements": ["SI", "MG", "AL"],
    "parameter":{
        "T": 750,
        "P": [1.0e-4, 1.0e-4],
        "Vm": 1.0e-5,
        "mu": 5.0e-11,
        "sigma": 0.6,
        "eta": 6.0e-7
    },
    "phase":{
        "liquid":{
            "type": "MultiComponentCustomPhase",
            "name": "liquid",
            "element": ["SI", "MG"],
            "gibbs_energy": {"type": "AlMgSiFCCGibbsEnergy"},
            "diffusion_potential": {"type": "AlMgSiFCCDiffusionPotential"},
            "diffusivity": {"type": "ConstantMatrixMultiComponentFunctor", "values": [4.27112e-09,7.83419e-11,2.75805e-09,8.92056e-10]}
        },
        "solid":{
            "type": "MultiComponentCustomPhase",
            "name": "liquid",
            "element": ["SI", "MG"],
            "gibbs_energy": {"type": "AlMgSiFCCGibbsEnergy"},
            "diffusion_potential": {"type": "AlMgSiFCCDiffusionPotential"},
            "diffusivity": {"type": "ConstantMatrixMultiComponentFunctor", "values": [9.40721e-14,8.38687e-16,1.96669e-13,1.87486e-15]}
        }
    },
    "boundary_condition":{
        "BC0X": {"type": "PERIODIC"},
        "BCNX": {"type": "PERIODIC"},
        "BC0Y": {"type": "PERIODIC"},
        "BCNY": {"type": "PERIODIC"}
    },
    "nucleation":[
        {
            "type": "SetWhole",
            "variable": [
                {"varname": "phi", "value": [1.0, 0.0]},
                {"varname": "c_liquid", "value": [0.087, 0.0053, 0.087, 0.0053]},
                {"varname": "c_solid", "value": [0.087, 0.0053, 0.087, 0.0053]}
            ]
        },
        {
            "type": "SetSphere",
            "point": [100, 100, 0],
            "radius": 3,
            "smooth": true,
            "smooth_variable": "phi",
            "width": 6,
            "variable": [
                {"varname": "phi", "value": [0.0, 1.0]},
                {"varname": "c_liquid", "value": [0.087, 0.0053, 0.087, 0.0053]},
                {"varname": "c_solid", "value": [0.087, 0.0053, 0.087, 0.0053]}
            ]
        }
    ],
    "flag":{
        "average": true,
        "rotation": false
    },
    "anisotropy": {
        "type": "CubicAnisotropyYang",
        "parameters": [0.3],
        "mobility": [0.3]
    },
    "output":{
        "output_time": 0,
        "initial_interval": 1.0e-7,
        "every_number": 10,
        "factor": 2,
        "variable": []
    }
}

能量插值耦合文件的生成

Cahn-Hilliard模块