Pandat培训资料.pdfPandat资料培训讲述如何运用Pandat软件，计算相图，凝固过程，

文件名称: Pandat培训资料.pdf

所属分类: 专业指导

开发工具:

文件大小: 1mb

下载次数: 0

上传时间: 2019-10-13

提供者: qq_36******

下载 (1mb)

不能下载？报告错误

详细说明：Pandat资料培训讲述如何运用Pandat软件，计算相图，凝固过程，实现最优化CompuTherm Training Class, 2007 1.1 Optimization This material is intended for training users on how to use PanOptimizer Al-zn as an example. Understanding optimization process itself is more complicated and requires extensive experience Users should follow the seven steps below to perform the model parameter optimization using PanOptimizer Here we use Al-Zn binary as an example 9 Step 1: Load Thermodynamic Database File Load thermodynamic database alzn oTdB file into Pandat workspace. This database file contains the phases to be modeled. The database file definition is consistent with the current accepted format in the CALPhad society 9 Step 2: Define Model Parameters PanOptimizer asks user to define the optimization parameters in the tdb file Each model parameter is defined by the keyword OPTIMIZATION. The format of defining a model parameter is Optimization [name of model parameter[low bound]initial value]high bound]n! For example ∥ Keyword Name LoWB。und Init Value High bound Optimization LIQ aa o 0: 60000 Optimization LIQ AAT 20 20 Phase LIQUID %1 1 Constituent LIQUID: AL. ZN Parameter G(LIQUID, AL; 0) 298.15 G AI LIQUID 6000N! Parameter G(LIQUID, ZN; 0 298.15G Zn LIQUID 6000N! Parameter G(LIQUID, AL, ZN; 0)298.15 LIQ AA+ LIQ_AAT*T; 6000N! 9 Step 3: Prepare Experimental File The most widely accepted format for experimental data file in the CALPhad society is a PoP file. PanOptimizer accepts most of the keywords in the POP format and adds a few special keywords. Typical format of a pop file to define a tie line looks like CREATE NEW EQUILIBRIUM 1.1 CHANGE STATUS PHASE*= S CHANGE STATUS PHASE LIQUID. FCC Al=FIX 1 SET CONDITION P=P0.T=656 EXPERIMENT X(LIQUID, AL)=0.33: DX1, EXPERIMENT (FCCA1,AL)=0.11:DX1, Compu Therm Training class, 2007 9 Step 4: Load and Compile Experimental File Through the function .oad Experimental File AlZn Sample. pop file can be loaded into the pandat workspace and compiled with the database file loaded in step 1 D副B盈舀XD回日回△4园肯酒m团回区幽国1A1T 日Teth 01 Pandat pOP File Example for optimizer Copyright 2007 ConpuThern LLC C威时ds 0 LO ENTER SOpen L ENTER Look n[O Pa Dptinimet Somple Files o 1 D% L4 TABLE L5 CREATE 017 LB SET CO 19 EXPER AL) 20 SET ST 23 TABLE可 Fles d toe: Exerinerl Fies r pop'dkep了m Cance 24s LIST 25$里【K]x(ECCA12,RL)X(FCCA11,BL) 26552 0,86 0,41 27570 0,83 0,445 599 0,78 0,52 0.67 0.64 Step 5: Optimization Model parameter optimization is controlled through the optimization control panel as shown below. There are four control areas in the optimization control panel. They are: Histogram(A), Bound/Unbound variables(B), Optimization (C), and Optimization Results(D) Histogram(A) Histogram is for displaying and tracing the history of the discrepancy between model-calculated values and experimental data Free Bound/Unbound Variables(B) The user can choose the model parameters to be optimized in either the bounded or the unbounded mode. In the bounded mode the low and high bounds defined in a tdb file will take into effects CompuTherm Training Class, 2007 Optimization(C) The optimization process can be controlled by choosing 1 teration or run. In this example, there are totally 11 parameters to be optimized and all the initial values are set to be zero. The available experimental data include the enthalpy of liquid phase at 953K two invariant reactions at 655K LIQUID->cc al+ hcP A3 and at 550K Fcc a1#2-> Fcc a1#1 + hcp a3 and tie-lines. FCC Al#1 +fcc Al#2. LIQUId+ FCc Al. LIQUID+hcP A3 and HCP A3 FCC Al at different temperatures 口一日四盈凸XD匝四回回日园△4图香回团区幽国R声图T∠x Tet Fk 01 *DAtabase Pandat pop Example for optimizer Components 03 Y Pases Copyright 2007 CompuThern LLC 05 △ Calcined Regte 19,2007 anOptknizer-Optinization Sum of Squeek 000000 Number of Furction Cal 0 38850 wendow oumber of funcon cals ⊙ Bounded ONol Max Fon Cels Iteraton c E L 32s Tieline between LIoUID and FCc-Al 33 TABLE HEAD 34 CREATE NEW EQUILIBRIUM 0,1 35 CHANGE STATUS PHASE *-S Before the optimization user can check the calculated results using the initial model parameters without optimization the parameters without optimization result in large discrepancies between the calculated values and the experimental measurements. Optimization of these model parameters(value zero)is needed Compu Therm Training class, 2007 4 93Che D 93Che 9.,02日3日4日5昏目79 Mole fraction of zi Mole fraction of zn By clicking Run twice(two rounds), and each Run with 50 number of function calls, the sum of squares decreases from 904896 to 494 Panoptimizer-Optimization Histogram Sum of Squares: 493.97902 Number of Function Calls: 62 9378057 00 0 Window(Number of Function Calls) 132 Optimizing Parameters Optimization Parameters O Bounded O No Bound Max Fcn Calls 1 Iteration Experimental Data Done After another two rounds of run the sum of squares decreases from 494 to 2. 8. Now, we can do the real time calculation using the instantly obtained optimized parameters. The following two comparisons show excellent agreements between the calculated results and the measurement data CompuTherm Training Class, 2007 PanOptimizer-Optimization Histogram Sum of Squares: 2.81550 Number of Function Calls: 62 00 0 Window(Number of Function Calls) 138 Optimizing Parameters Optimization Parameters O Bounded O No Bound Max Fcn Calls:50 1 Iteration Run Experimental Data D one 4000 + 93Che Icul 0120,500600 0010293Q4056日B日 Male fraction of Zn MMolefraction of zn Optimization results(D) During optimization, user can check model parameters through the Parameters button For each model parameter, user can change its low bound, upper bound and initial value in the dialog window It also allows user to nclude or Exclude some model parameters for optimization using Ctrl Shift to select those parameters If a set of optimized parameters is satisfactory, user can save this set of values as default ones through Set As Default.Otherwise, user can reject this set of values and go back to previous default values through Reset Default 5 Compu Therm Training class, 2007 User also can save the tDB file with the optimized model parameters through Save TDB_ To track the change of each parameter during the past 100 iterations, user can click the parameter name in the table It should be noted that any changes on model parameters made by user will take into effect only after the Apply button is clicked Database们 Database lon Currently. 2 Numbar d patameters to ba optmirad is 11 UU AAT 00000 6000000 0000 64.902 histogram of Optimiration Parameters LHI oVN ey n Lsr tooIs Woga 0822 08229 0.a 03829 08229 0322 05 G.432 C,44 Comparison with Experimental Data(D) Through Experimental Data_, users can compare the calculated values and the experimental data for each equilibrium The experimental information such as uncertainty and weight factor can be adjusted as needed during optimization procedure Through the column of Residual user can see different color after each comparison. The green means satisfactory results are achieved, while the red color means large deviation remaining ? User can Include or Exclude the selected experimental data for the optimization as needed More detailed phase equilibrium information can be accessed by clicking the equilibrium id in the table The Export Table function is used to export the table data to Excel CompuTherm Training Class, 2007 日日2启×B回回日△4骨#烟1回团幽国Ax图1T∠AE會 i ri e file aame: Dan07MocumentsWUserGuide PanoptimizenpanOpeimizer sample FileswLn sam Seeded Coronets Sund samet 49397902 Nnt d Fdn Ca 52 Number cf expermental data is 52 trace Nswe MesaredCsuyed Ava R+g Ame万TC4,0330000 002 5B13 1000 ACe7H0A3,…000000005 10000 1090 NTCC ALE.0.+56000009042.66524 00t00 e下CCA14.0.590009216.3 00:00 1.0000 A32.0w i 0 T_START__UE Y(ECCA1#2,2N")-059 Calculation Conati T=540,89 (AL}=0.455 (A)=0.256358muAL)m-17606.959 X(2N)=0.544826(2N)=0.743642mu(2N)“-24646.269 Phage(9): HCP A Sum at Squads 39 x(AL)“0.0140979w(A)=0.00586581 x(2N)=0.985902(2N)=D.994134 EccA1“1(f=1 xA}=0.900946w(AL=D,7日9611 (2N)=0.0990538就(2N)=0.210389 FCC A1#2 (r AL)=0.450479w(A)=0.252762 X(zN)=0.549521w(N)=D,747238 9 Step 6: Plot Diagram with Pptimized Parameters During optimization, user can calculate phase equilibria or other properties at anytime using the instantly obtained optimized parameters, and plot the diagrams with experimental data. This provides a graphic presentation on the comparison between the calculated and experimental results. The parameters used for calculation are displayed in the Parameters window Compu Therm Training class, 2007 9 Step 7: Save/Load Optimization Results During optimization, the user may save and load optimization file through Save Optimization Results and Load Optimization Results. The optimization results file has the extension name of por that can only be read by PanOptimizer. All settings of the optimization are stored and recovered through these two operations. Examples on the settings are: what model parameters used in the optimization, and their changes from previous step; what experimental data used in the optimization, and their weight and uncertainty; and comparisons between calculated results and experimental data CompuTherm Pandat 7.0-Pandat21 D回自盈B母息XDB斟田回日区△4图骨冷A团回区幽国1产只国1 re斌tFe DAtabase Database file name D: 12007\documents\User Guide PanoptimizerPanoptimizer Corroonents Database loaded with 2 components and 3 phases. + AllComponerts Currently, 2 components and 3 phases are selected for calculation sElected Componerts A Phases Calculated resuts Look nt PanOptimeer Saol Files 回 A_Zn_Results. por Fle name Fles of type. Optimization Resuts I' por) Cancel 1.2 Rough Search Rough sea is used to obtain a rough topology of a phase diagram based on the given experimental data. It might be useful for quickly guessing the initial values of the model parameters at the beginning stage of the optimization procedure

(系统自动生成,下载前可以参看下载内容)