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Thermo-calc中文版.pdf
Thermo-Calc Software :用户指导书
R 版
Translated by Yong Du, Jingrui Zhao, Weihua Sun, Dandan Liu, Weiwei Zhang,
Lingling Li, Wei Xiong, Shuhong Liu, Dongdong Zhao, Lijun Zhang, Jiong
Wang, Xiaoming Yuan, Cuiyun He, Tiying Chen, Hailin Chen, Chao Zhang,
Zhijun Zhu, Zhu Pan, Xiaoyan Xu, Liangcai Zhou, Chengying Tang.
Innovative Materails Design Group, State Key Lab of Powder Metallurgy
Central South University, Changsha, Hunan, 410083, China
由中南大学粉末冶金国家重点实验室高性能材料设计研究室
杜勇、赵静蕊、孙伟华、刘丹丹、张炜炜、李玲玲、
熊伟、刘树红、赵东东、张利军、汪炯、袁小明、贺翠云、
陈提萦、陈海林、张超、朱志军、潘竹、徐小严、周良才、唐成颖 翻译
Copyright 1995-2007
Foundation of Computational Thermodynamics, Stockholm, Sweden
Thermo-Calc 用户指导书
1 综述 ...............................................................................................................................................1
1.1 计算热力学及动力学.............................................................................................................1
1.2 Thermo-Calc 软件/数据库/接口 ............................................................................................1
1.3 致谢........................................................................................................................................5
1.4 版本更新历史........................................................................................................................6
1.5 Thermo-Calc 软件包的总体结构 ..................................................................................18
1.6 Thermo-Calc 软件包在不同硬件设备上的适用性 ......................................................20
1.7 使用 Thermo-Calc 软件的益处 .....................................................................................22
2. 如何成为一位 Thermo-Calc 专家 ...........................................................................................23
2.1 怎样应用这本用户指南......................................................................................................23
2.2 怎样安装和维护 Thermo-Calc 包.......................................................................................27
2.2.1 许可证要求....................................................................................................................27
2.2.2 安装步骤.......................................................................................................................28
2.2.2.1 安装整个的 TCC 软件包／数据包.....................................................................28
2.2.2.2 在一个已经安装的 TCC 包中添加数据库...........................................................29
2.2.3 维护当前和以前的版本 ...............................................................................................30
2.2.4 使 TCC 运行更为便捷 .................................................................................................30
2.3 怎样成为一位 Thermo-Calc 专家.......................................................................................33
2.3.1 从 Thermo-Calc 软件公司和他的全球代理处获得即时的技术支持 .........................34
2.3.2 每日应用 Thermo-Calc 的各种功能.............................................................................34
2.3.3 以一种专业和高质量标准的方式显示你的结果 ........................................................35
2.3.4 通过其他的渠道同他人交流你的经验 ........................................................................35
5 Database Module(TDB)...............................................................................................................36
5.1 介绍....................................................................................................................................36
5.2 TDB 模块的用户界面......................................................................................................37
5.3 Getting Started ...................................................................................................................37
SWITCH_DATABASE ...........................................................................................37
LIST_DATABASE ELEMENT...............................................................................37
DEFINE_ELEMENTS.............................................................................................37
LIST_SYSTEM CONSTITUENT ...........................................................................37
REJECT PHASE......................................................................................................38
RESTORE PHASE ..................................................................................................38
GET_DATA.............................................................................................................38
5.3.1
5.3.2
5.3.3
5.3.4
5.3.5
5.3.6
5.3.7
5.4
Description of All Available TDB Monitor Commands................................................38
AMEND_SELECTION ...........................................................................................38
APPEND_DATABASE ...........................................................................................39
BACK.......................................................................................................................40
5.4.1
5.4.2
5.4.3
1
Thermo-Calc 用户指导书
5.4.4
DATABASE_INFORMATION...............................................................................40
5.4.5 DEFINE_ELEMENTS...................................................................................................40
DEFINE_SPECIES ..................................................................................................40
5.4.6
5.4.7
DEFINE_SYSTEM..................................................................................................40
5.4.8
EXCLUDE_UNUSED_SPECIES............................................................................41
5.4.9 EXIT...............................................................................................................................41
5.4.10 GET_DATA.............................................................................................................41
5.4.11 GOTO_MODULE....................................................................................................42
5.4.12 HELP........................................................................................................................42
5.4.13
INFORMATION......................................................................................................43
5.4.14 LIST_DATABASE ..................................................................................................44
5.4.15 LIST_SYSTEM........................................................................................................45
5.4.16 MERGE_WITH_DATABASE ................................................................................45
5.4.17 NEW_DIRECTORY_FILE......................................................................................45
5.4.18 REJECT....................................................................................................................46
5.4.19 RESTORE................................................................................................................47
5.4.20 SET_AUTO_APPEND_DATABASE.....................................................................48
5.4.21 SWITCH_DATABASE ...........................................................................................49
5.5 Extended Commands .......................................................................................................51
7 列表模块 (TAB) ....................................................................................................................51
简介 ...............................................................................................................................51
7.1
7.2
基本命令 .......................................................................................................................52
HELP........................................................................................................................52
GOTO_MODULE....................................................................................................52
BACK.......................................................................................................................53
EXIT.........................................................................................................................53
PATCH.....................................................................................................................54
7.2.1
7.2.2
7.2.3
7.2.4
7.2.5
7.3 重要命令..............................................................................................................................54
TABULATE_SUBSTANCE....................................................................................54
7.3.1
TABULATE_REACTION.......................................................................................59
7.3.2
ENTER_REACTION...............................................................................................62
7.3.3
7.3.4
SWITCH_DATABASE ...........................................................................................63
7.3.5 ENTER_FUNCTION...............................................................................................65
7.3.6
TABULATE_DERIVATIVES ................................................................................67
LIST_SUBSTANCES............................................................................................72
7.3.7
7.4 其他命令 .........................................................................................................................73
SET_ENERGY_UNIT .............................................................................................73
7.4.1
7.4.2
SET_PLOT_FORMAT ............................................................................................74
7.4.3 MACRO_FILE_OPEN ............................................................................................74
7.4.4
SET_INTERACTIVE ..............................................................................................77
7.5 列表绘制 .........................................................................................................................77
2
Thermo-Calc 用户指导书
8 平衡计算模块(POLY)................................................................................................................79
8.1 引言.......................................................................................................................................79
8.2 正文......................................................................................................................................80
8.3 基本热力学知识...................................................................................................................81
8.3.1 体系和相........................................................................................................................81
8.3.2 物种和成分.................................................................................................................82
8.3.3 状态变量.....................................................................................................................82
8.3.3.1 体系，组元，物种的强度性质 ............................................................................84
8.3.3.2 容度变量的标准化 ................................................................................................85
8.3.3.3 体系，相的能量容度变量 .....................................................................................87
8.3.3.4 体系的总大小 ........................................................................................................89
8.3.3.5 体系，相的组元数量 .............................................................................................89
8.3.3.6 体系中相的数量 .....................................................................................................90
8.3.3.7 相的特殊的量 ........................................................................................................91
8.3.3.8 相的成分 ................................................................................................................92
8.3.3.9 偏导数(衍生变量)..................................................................................................92
8.3.4 组元...............................................................................................................................95
8.3.5 状态...............................................................................................................................95
8.4 不同类型的计算................................................................................................................96
8.4.1 单点平衡计算 ...............................................................................................................96
8.4.2 性质图的 STEPPING 计算...........................................................................................97
8.4.3 凝固过程模拟 ................................................................................................................98
8.4.4 仲平衡和 To 温度模拟.................................................................................................98
8.4.5 相图的 MAPPING 计算 .............................................................................................101
8.4.6 Potential 图计算...........................................................................................................101
8.4.7 Pourbaix 图计算..........................................................................................................101
8.4.8 图的绘制.....................................................................................................................102
8.4.9 从吉布斯自由能最小化到全域最小化 .....................................................................102
8.5
图 ...............................................................................................................................104
8.5.1 二元相图...................................................................................................................104
8.5.2 三元相图...................................................................................................................105
8.5.3 准二元相图和准三元相图....................................................................................108
8.5.4 高度有序相图 ...........................................................................................................109
8.5.5 性质图....................................................................................................................109
8.6 普通命令 .......................................................................................................................110
HELP......................................................................................................................110
8.6.1
INFORMATION....................................................................................................110
8.6.2
8.6.3 GOTO_MODULE.........................................................................................111
8.6.4
BACK.....................................................................................................................112
SET_INTERACTIVE ............................................................................................112
8.6.5
EXIT.......................................................................................................................112
8.6.6
8.7
基本命令 .....................................................................................................................112
3
Thermo-Calc 用户指导书
SET_CONDITION.................................................................................................113
8.7.1
RESET_CONDITION ...........................................................................................115
8.7.2
LIST_CONDITIONS .........................................................................................115
8.7.3
COMPUTE_EQUILIBRIUM ................................................................................115
8.7.4
8.7.5
LIST_EQUILIBRIUM...........................................................................................117
8.7.6 DEFINE_MATERIAL ..........................................................................................117
8.7.7
DEFINE_DIAGRAM.............................................................................................120
8.8
Commands to SAVE and READ the POLY Data Structure......................................122
8.8.1
SAVE_WORKSPACES.........................................................................................122
8.8.2 READ_WORKSPACES .....................................................................................125
8.9 计算和绘制相图的命令 ...............................................................................................126
8.9.1 SET_AXIS_VARIABLE ..........................................................................................126
8.9.2
LIST_AXIS_VARIABLE......................................................................................127
8.9.3 MAP .......................................................................................................................127
8.9.4
STEP_WITH_OPTIONS .......................................................................................128
8.9.5 ADD_INITIAL_EQUILIBRIUM ...........................................................................134
POST ............................................................................................................135
8.9.6
8.10 其它的有用和高级的命令........................................................................................136
8.10.1 DEFINE_COMPONENTS.........................................................................................136
SET_REFERENCE_STATE................................................................................137
8.10.2
CHANGE_STATUS ............................................................................................138
8.10.3
8.10.4
LIST_STATUS ....................................................................................................144
8.10.5 COMPUTE_TRANSITION...................................................................................145
8.10.6
SET_INPUT_AMOUNTS ...................................................................................147
8.10.7 SET_NUMERICAL_LIMITS................................................................................147
8.10.8 SET_ALL_START_VALUES...............................................................................148
SET_START_VALUE.........................................................................................149
8.10.9
SET_START_CONSTITUTION .......................................................................150
8.10.10
8.10.11
RECOVER_START_VALUES .........................................................................150
ENTER_SYMBOL.............................................................................................150
8.10.12
8.10.13
LIST_SYMBOLS...............................................................................................152
8.10.14
DELETE_SYMBOL ..........................................................................................152
8.10.15 SHOW_VALUE.................................................................................................152
EVALUATE_FUNCTIONS ..............................................................................153
8.10.16
8.10.17
TABULATE.....................................................................................................153
8.10.18 LIST_INITIAL_EQUILIBRIA .............................................................................153
LOAD_INITIAL_EQUILIBRIUM....................................................................153
8.10.19
8.10.20
DELETE_INITIAL_EQUILIBRIUM ........................................................154
AMEND_STORED_EQUILIBRIA ...................................................................154
8.10.21
SET_MINIMIZATION_OPTIONS ...................................................................155
8.10.22
8.10.23
SPECIAL_OPTIONS.........................................................................................157
CREATE_NEW_EQUILIBRIUM ...............................................................163
8.10.24
8.10.25
SELECT_EQUILIBRIUM .................................................................................163
4
Thermo-Calc 用户指导书
8.10.26 MACRO_FILE_OPEN.......................................................................................164
REINITIATE_MODULE...................................................................................166
8.10.27
8.10.28
PATCH...............................................................................................................166
8.11 水溶液........................................................................................................................166
8.11.1 水溶液中相的定义和参考状态 .........................................................................167
8.11.2 与水溶液相相关的模型，数据库和模块 ...............................................................167
8.11.3
水溶液相中的辅助衍生变量..............................................................................167
8.11.4 输出模式的改进 .......................................................................................................168
8.11.5
水溶液相的计算..................................................................................................172
8.12.1
8.12 计算困难的解决方案................................................................................................173
第一步..................................................................................................................173
8.12.1.1
检查状态 ......................................................................................................173
8.12.1.2 简化体系 ..........................................................................................................174
8.12.1.3 相 ......................................................................................................................174
8.12.1.4 零分数 ................................................................................................................174
第二步..................................................................................................................174
第三步..................................................................................................................174
8.12.2
8.12.3
8.13 常见问题....................................................................................................................175
8.13.1 为什么只能画出半个图？ .......................................................................................175
8.13.2
为什么保存后不能画图？..................................................................................176
8.13.3 为什么 G.T 不完全等同于-S?..................................................................................176
8.13.4
如何得到组元的偏焓？......................................................................................176
8.13.5 为什么当 H(LIQUID)为 0 时，而 HM(LIQUID)不为 0? ......................................177
8.13.6
为什么石墨稳定时，计算出的碳的活度小于 1？ ...........................................177
8.13.7 如何得到过剩吉布斯自由能的值？ .......................................................................177
What is wrong when I get crossing tie-lines but no miscibility gap?...................178
8.13.8
8.13.9
如何直接计算溶解度间隙的最大值？ ..............................................................178
9 后续处理器模块 (POST) ........................................................................................................178
9.1 简介 ...............................................................................................................................178
9.2 基本命令 .......................................................................................................................180
HELP（帮助）......................................................................................................180
BACK（返回）.....................................................................................................180
EXIT（退出）.......................................................................................................180
9.2.1
9.2.2
9.2.3
9.3 重要命令 .......................................................................................................................181
SET_DIAGRAM_AXIS（设置_图形_坐标轴）.................................................181
9.3.1
SET_DIAGRAM_TYPE（设置_图形_类型）....................................................183
9.3.2
SET_LABEL_CURVE_OPTION（设置_曲线_标签_选项） ............................183
9.3.3
9.3.4
ADD_LABEL_TEXT（添加_标签_文本） ........................................................184
9.3.5 MODIFY_LABEL_TEXT（修改_标签_文本） .................................................185
SET_PLOT_FORMAT（设置_绘图_格式） ......................................................186
9.3.6
9.3.7
PLOT_DIAGRAM（绘图）.................................................................................190
5
Thermo-Calc 用户指导书
Thermo-Calc 图形窗口.........................................................................................191
9.3.8
9.3.9
PRINT_DIAGRAM ...............................................................................................201
9.3.10 DUMP_DIAGRAM ...............................................................................................203
9.3.11 SET_SCALING_STATUS ....................................................................................204
9.3.12 SET_TITLE............................................................................................................205
9.3.13 LIST_PLOT_SETTINGS.......................................................................................205
9.4 Experimental Data File Plot Commands.............................................................................205
9.4.1
APPEND_EXPERIMENTAL_DATA...................................................................205
9.4.2 MAKE_EXPERIMENTAL_DATAFILE ..............................................................207
9.4.3
QUICK_EXPERIMENTAL_PLOT.......................................................................207
9.5 其他命令 .......................................................................................................................208
ENTER_SYMBOL ................................................................................................208
9.5.1
LIST_SYMBOLS...................................................................................................210
9.5.2
SET_AXIS_LENGTH ...........................................................................................210
9.5.3
SET_AXIS_TEXT_STATUS ................................................................................211
9.5.4
SET_AXIS_TYPE .................................................................................................211
9.5.5
SET_COLOR .........................................................................................................212
9.5.6
SET_CORNER_TEXT ..........................................................................................213
9.5.7
SET_FONT ............................................................................................................214
9.5.8
9.5.9
SET_INTERACTIVE_MODE...............................................................................215
9.5.10 SET_PLOT_OPTIONS..........................................................................................216
9.5.11 SET_PREFIX_SCALING......................................................................................216
9.5.12 SET_REFERENCE_STATE..................................................................................217
9.5.13 SET_TIELINE_STATUS ......................................................................................217
9.5.14 SET_TRUE_MANUAL_SCALING......................................................................218
9.5.15 FIND_LINE ...........................................................................................................218
9.5.16 TABULATE...........................................................................................................218
9.5.17 LIST_DATA_TABLE ...........................................................................................219
9.6
Odd Commands ...........................................................................................................220
PATCH_WORKSPACE ........................................................................................220
RESTORE_PHASE_IN_PLOT .............................................................................221
REINITIATE_PLOT_SETTINGS.........................................................................221
SET_AXIS_PLOT_STATUS ................................................................................221
SET_PLOT_SIZE ..................................................................................................222
SET_RASTER_STATUS ......................................................................................222
SET_TIC_TYPE ....................................................................................................222
SUSPEND_PHASE_IN_PLOT .............................................................................223
9.6.1
9.6.2
9.6.3
9.6.4
9.6.5
9.6.6
9.6.7
9.6.8
9.7
3D-Graphical Presentations: Command and Demonstration .......................................223
9.7.1
CREATE_3D_PLOTFILE .....................................................................................226
9.7.2 在 Cortona VRML Client Viewer 中浏览 3D 图形..................................................228
10 一些专用模块 ...................................................................................................................231
10.1 介绍............................................................................................................................231
6
Thermo-Calc 用户指导书
10.2 专用模块产生或使用的文件..........................................................................................232
10.2.1 POLY3 文件 .........................................................................................................232
10.2.2 RCT 文件..............................................................................................................233
10.2.3
GES5 文件 ..........................................................................................................233
10.2.4 MACRO 文件 .........................................................................................................234
10.3 与专用模型的相互作用..................................................................................................234
10.4 BIN 模块 ......................................................................................................................235
BIN 模块介绍.....................................................................................................235
10.4.1
10.4.2
专用 BIN-模块数据库的结构............................................................................240
10.4.3 BIN-模型计算的演示举例........................................................................................242
10.5 TERN 模块...................................................................................................................243
10.5.1 TERN 模块介绍........................................................................................................243
10.5.2 专用 TERN 模块数据库的结构..............................................................................249
10.5.3 TERN -模块计算的演示举例 ...................................................................................252
10.6 POTENTIAL 模块 .......................................................................................................252
10.6.1 POTENTIAL 模块介绍........................................................................................252
10.6.2 POTENTIAL-模块所使用的数据库结构.............................................................256
10.6.3
POTENTIAL-模块计算的演示举例...................................................................257
10.7 布拜（POURBAIX）模块 .......................................................................................257
10.7.1 布拜（Pourbaix）图.................................................................................................257
10.7.2 POURBAIX 模块的描述 ......................................................................................261
10.7.2.1 POURBAIX 模型的发展................................................................................261
10.7.2.2 计算 Pourbaix 图表的基本需求...................................................................263
10.7.2.3
POURBAIX 模块的主要特征......................................................................264
10.7.2.4 对水溶液相不同性质的描述 ............................................................................280
10.7.2.5 应用于 Pourbaix 模块计算的热力学模型和数据库 ........................................282
10.7.3 POURBAIX 模块的应用 ......................................................................................284
10.7.4 POURBAIX 模块计算示例.......................................................................................287
10.7.5 POUBAIX 模块计算参考文献： .............................................................................288
10.8 SCHEIL 模块 ...............................................................................................................288
10.8.1 凝固过程...................................................................................................................288
10.8.2 Scheil-Gulliver 凝固模型 (在热力学近似的条件下) .............................................289
10.8.3 移动边界模型（在动力学近似的条件下） ...........................................................290
10.8.4 SCHEIL 模块的介绍 .............................................................................................290
10.8.5 SCHEIL 模块模拟的演示实例 .................................................................................308
10.8.6 Scheil-Gulliver 模拟的参考文献..............................................................................308
10.9 REACTOR 模型...........................................................................................................309
10.9.1 REACTOR 模型介绍 ...............................................................................................309
10.9.2 多级稳态反应堆模拟的一些概念........................................................................310
10.9.3 REACTOR 模块的命令 ...........................................................................................311
10.9.3.1 AMEND_RECORD .......................................................................................311
10.9.3.2 BACK .............................................................................................................311
7
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