相图动力学计算步骤及方法CuNi

一：Cu-NI 互扩散计算步骤：
1. setup
SYS: go data------进入数据库
THERMODYNAMIC DATABASE module running on PC/WINDOWS NT Current database: SGTE Alloy Solutions Database v4
V A /- DEFINED
B2_BCC BCC_B2 L12_FCC
L102_FCC REJECTED
GAS:G REJECTED
IONIC_LIQUID:Y OXIDE_LIQUID:Y REJECTED
TDB_SSOL4:sw user data------转化至用户自定义数据库（打开Cu-Ni.TDB热力学数据库）
TDB_USER: define-species------定义元素
SPECIES: CU NI
CU NI DEFINED
TDB_USER: rej ph *------屏蔽所有相
LIQUID:L FCC_A1 REJECTED
TDB_USER: rest ph fcc------保留fcc相
FCC_A1 RESTORED
TDB_USER: get------获取数据
TDB_USER: app user------添加用户数据库（打开CU-NI（自己定义）.TDB动力学数据库）
TDB_APP: def-sp
SPECIES: CU NI
CU NI DEFINED
TDB_APP: rej ph *
FCC_A1 REJECTED
TDB_APP: res ph fcc
FCC_A1 RESTORED
TDB_APP: get
TDB_APP: go par------进入PARROT模块
PARROT VERSION 5.3d RUNNING ON PC/WINDOWS NT
PARROT: go d-m------进入dictra-monitor模块
NO TIME STEP DEFINED
DIC>
DIC> ENTER-MOBILITY-DATA------进入迁移率数据库
PARAMETER: MQ(FCC_A1&NI,NI:V A) 298.15 -287000-69.8*T; 6000 N!---输入参数
MQ(FCC_A1&NI,NI:V A;0)
DIC> ENTER-MOB-DATA
PARAMETER: MQ(FCC_A1&NI,CU:V A) 298.15 -232788-71.1*T; 6000 N!
MQ(FCC_A1&NI,CU:V A;0)
DIC> ENTER-MOB-DATA
PARAMETER: MQ(FCC_A1&NI,NI,CU:V A;0) 298.15 V1+V2*T; 6000 N!
MQ(FCC_A1&NI,CU,NI:V A;0)
DIC>
DIC> ENTER-MOB-DATA
PARAMETER: MQ(FCC_A1&CU,CU:V A) 298.15 -205872-82.5*T; 6000 N! MQ(FCC_A1&CU,CU:V A;0)
DIC> ENTER-MOB-DATA
PARAMETER: MQ(FCC_A1&CU,NI:V A) 298.15 -250125-85.3*T; 6000 N!
MQ(FCC_A1&CU,NI:V A;0)
DIC> ENTER-MOB-DATA
PARAMETER: MQ(FCC_A1&CU,CU,NI:V A;0) 298.15 V3+V4*T; 6000 N!
MQ(FCC_A1&CU,CU,NI:V A;0)
DIC> go parrot
PARROT VERSION 5.3d RUNNING ON PC/WINDOWS NT
PARROT: create-new-store-file opt-----建立新的存储文件opt
PARROT: set-inter------保存
--OK---
PARROT:ex----退出
2.Run
SYS：go parrot------进入PARROT模块
PARROT:set-store-file opt-----打开opt文件
PARROT:compile-experiments exp------编译实验数据
PARROT:list-mobility-data------列出迁移率数据
PARROT: s-o-v------设计优化变量
V ARIABLE NUMBER: 1------变量1
START V ALUE: /-129247.9809/: -100000------设定初始值为-100000
SCALING FACTOR: /-100000/:-100000------比例因子
PARROT: s-o-v
V ARIABLE NUMBER: 2------变量2
START V ALUE: /98.67723653/: 100------设定初始值为100
SCALING FACTOR: /100/:100
PARROT: s-o-v
V ARIABLE NUMBER: 3
START V ALUE: /-156732.8679/: -100000
SCALING FACTOR: /-100000/:-100000
PARROT: s-o-v
V ARIABLE NUMBER: 4
START V ALUE: /123.8556833/: 100 SCALING FACTOR: /100/:100
PARROT: optimize-variables------优化变量 Number of iterations /100/:100------优化次数
PARROT: rescale------再一遍 PARROT: optimize
Number of iterations /100/:100 PARROT: rescale PARROT: optimize
Number of iterations /100/:100 PARROT: list-result------列出结果
V AR. V ALUE START V ALUE SCALING FACTOR REL.STAND.DEV
V1 -1.29039004E+05 -1.29018072E+05 -1.29018072E+05 3.00958321E+06
V2 9.85197305E+01 9.84860640E+01 9.84860640E+01 3.09708921E+06
V3 -1.56871597E+05 -1.56821360E+05 -1.56821360E+05 2.82396612E+05
V4 1.23964285E+02 1.23927751E+02 1.23927751E+02 2.80716368E+05
NUMBER OF OPTIMIZING V ARIABLES : 4 PARROT: set-inter------保存 --OK--- PARROT:ex
3. Plot
SYS: go parrot
PARROT: set-store-file opt
PARROT: go p-3------进入p-3模块 POL Y version 3.32, Aug 2001
POL Y_3: s-c n=1,p=101325,t=1273------设定条件 POL Y_3: s-c x(CU)=0.5
POL Y_3: c-e,,,,------计算平衡 POL Y_3: s-a-v ------设轴 Axis number ：1------轴1
Condition ： x(CU) ------轴1为x(CU) Min value: 0 ------最小值 Max value:1 ------最大值
Increment: 0.001,,,,------步长（增量） POL Y_3: step
Option? /NORMAL/:
NORMAL
优化结果
POL Y_3: post------进入post模块
POL Y-3 POSTPROCESSOR VERSION 3.2 , last update 2002-12-01 POST: s-d-a x m-f CU------设定图像轴x轴为CU的摩尔分数
POST: s-d-a y LOGDC(FCC_A1,CU,CU,NI)--设定图像轴y轴为LOGD POST:app y------添加实验数据
PROLOGUE NUMBER: /0/: 1
DATASET NUMBER(s): /-1/: 1
POST: s-t-m-s y------手动设置y轴的范围
TRUE MANUAL SCALING SET FOR Y-AXIS
POST: s-s-s y n -15 -12------设定y轴的范围（-15 -12）
POST: plot------画图
OUTPUT TO SCREEN OR FILE /SCREEN/:SCREEN------屏幕输出POST: set-inter------保存
POST: ex
计算结果
Cu-NI 扩散偶计算步骤
SYS: go da
THERMODYNAMIC DATABASE module running on PC/WINDOWS NT Current database: SGTE Alloy Solutions Database v4
V A /- DEFINED
B2_BCC BCC_B2 L12_FCC
L102_FCC REJECTED
GAS:G REJECTED
IONIC_LIQUID:Y OXIDE_LIQUID:Y REJECTED
TDB_SSOL4: sw user
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command *** /- INPUT IGNORED
V A DEFINED
TDB_USER: def-species cu ni
CU NI DEFINED
TDB_USER: rej ph * all
LIQUID:L FCC_A1 REJECTED
TDB_USER: res ph fcc
FCC_A1 RESTORED
TDB_USER: get
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
-OK-
TDB_USER:
TDB_USER: app user
Current database: User defined Database
This database does not support the DATABASE_INFORMATION command
V A DEFINED
TDB_APP: def-sp cu ni
CU NI DEFINED
TDB_APP: rej ph * all
FCC_A1 REJECTED
TDB_APP: res ph fcc
FCC_A1 RESTORED
TDB_APP: get
ELEMENTS .....
SPECIES ......
PHASES .......
PARAMETERS ...
FUNCTIONS ....
-OK-
TDB_APP: go d-m
NO TIME STEP DEFINED
DIC> set-cond glob T 0 1273; * N-----设定条件全局温度范围（0-1273）DIC> enter-region------进入局部区域
REGION NAME : austenite------局部名称
DIC> enter-grid------进入网格区域
REGION NAME : /AUSTENITE/: austenite------网格区域名称
WIDTH OF REGION /1/: 12E-4------网格宽度
TYPE /LINEAR/: double------网格类型
NUMBER OF POINTS /50/: 100------点数量
V ALUE OF R IN THE GEOMETRICAL SERIE FOR LOWER PART OF REGION: 1.1
V ALUE OF R IN THE GEOMETRICAL SERIE FOR UPPER PART OF REGION: 0.9
DIC> enter-phase------进入相区域
ACTIVE OR INACTIVE PHASE /ACTIVE/: active-------相是活性的
REGION NAME : /AUSTENITE/: austenite------相区域名称
PHASE TYPE /MATRIX/:matrix-------相类型
PHASE NAME: /NONE/:fcc------相名称
DIC>
DIC> enter-composition------进入成分区域
REGION NAME : /AUSTENITE/: austenite------成分区域名称
PHASE NAME: /FCC_A1/: fcc
DEPENDENT SUBSTITUTIONAL SPECIES ? (CU,NI) : ni------非独立元素COMPOSITION TYPE /SITE_FRACTION/: m-f------成分类型摩尔分数PROFILE FOR /CU/: cu
TYPE /LINEAR/: fun------函数
Function F(X)= 1*hs(x-4e-4)------函数关系
&
Convergence problems, increasing smallest sitefraction from 1.00E-30
to hardware precision 2.00E-12. You can restore using SET-NUMERICAL-LIMITS
DIC> set-simulation-time------设定模拟时间
END TIME FOR INTEGRATION /.1/: 540000-----模拟时间
AUTOMATIC TIMESTEP CONTROL /YES/: YES-----自动调节时间步长
MAX TIMESTEP DURING INTEGRATION /54000/:54000-----最大时间步长INITIAL TIMESTEP : /1E-07/: 1E-07-------最初时间步长
SMALLEST ACCEPTABLE TIMESTEP : /1E-07/: 1E-07---最小可接受时间步长DIC> save ------保存
DIC> simu------模拟
DIC> post-----进入post模块
POST-1: s-d-a-----设计图像轴
AXIS (X, Y OR Z) : X
V ARIABLE : dist-----距离
INFO: Distance is set as independent variable
DISTANCE : /GLOBAL/: GLOBAL
POST-1: s-d-a
AXIS (X, Y OR Z) : y
V ARIABLE : m-f----摩尔分数
FOR COMPONENT : cu---成分为cu
POST-1: s-p-c------设置画图条件
CONDITION /TIME/: TIME------时间
V ALUE(S) /LAST/: 540000
POST-1: s-s-s------设置范围
AXIS (X, Y OR Z) : y
AUTOMATIC SCALING (Y OR N) /N/: n------非自动调节范围
MIN V ALUE : 0
MAX V ALUE : 1
POST-1: app y apply--------添加apply.exp实验数据
PROLOGUE NUMBER: /0/: 0
DATASET NUMBER(s): /-1/: 1
POST-1: PL------画图
OUTPUT TO SCREEN OR FILE /SCREEN/: SCREEN POST-1: set-inter
--OK---
POST-1:ex
模拟结果。