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https://github.com/superstar54/vclab
VCLab (Virtual CALPHAD Laboratory), an open-source software for CALPHAD Calculations written in C++.
https://github.com/superstar54/vclab
Last synced: about 1 month ago
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VCLab (Virtual CALPHAD Laboratory), an open-source software for CALPHAD Calculations written in C++.
- Host: GitHub
- URL: https://github.com/superstar54/vclab
- Owner: superstar54
- License: gpl-2.0
- Created: 2015-11-10T06:06:46.000Z (about 9 years ago)
- Default Branch: master
- Last Pushed: 2017-05-04T22:27:40.000Z (over 7 years ago)
- Last Synced: 2024-10-29T02:41:10.125Z (2 months ago)
- Language: PostScript
- Size: 5.88 MB
- Stars: 2
- Watchers: 4
- Forks: 3
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
### VCLab
VCLab (Virtual CALPHAD Laboratory), an open-source software for CALPHAD Calculations written in C++.
### Author
* Xing Wang
### Dependencies
* C++
### Model
What property can be calculated:
* Thermodynamic equilibrium
* Gibbs energy surface of specific phase.
### Database File
Database has the same format used in commercial software like Thermo-Calc and Pandat. One could put the Database file in the same folder with VCLab, or give the relative path of it, for instance '..\TDB\AlZn.TDB'.
#### Examples
##### Single point calculation
```python
Mode = Equilibrium !
Dimension = 0 !
Database_File = AlZn.TDB !
Elements = Al, Zn !
Phases_Selected = all !
Phases_Rejected = none !
Pressure = 101325 !
Temperature = 600 !
Compositions = 0.6, 0.4 !
Global_Grid_Interval = 0.02 !
```
Equilibrium can be found in the VCLOutput.txt file. A example is list below:
```python
===========================================
Conditions: T = 600 P = 10500 N = 1
X(AL) = 0.7
X(ZN) = 0.3
===========================================
Equilibrium:
Chemical potential:
AL 580.969
ZN 495.04
Phase:
FCC_A1#2
Moles: 0.702168
X(AL) = 0.777535
X(ZN) = 0.222465
FCC_A1
Moles: 0.297832
X(AL) = 0.517203
X(ZN) = 0.482797
```
##### 1D calculation
One examples in Cu-Sn-Ti ternary system is:
```python
Mode = Equilibrium !
Dimension = 1 !
Database_File = cusnti.TDB !
Elements = cu, sn, ti !
Compositions = 0.1, 0.6, 0.3 !
Phases_Selected = all !
Phases_Rejected = none !
Pressure = 101325 !
Variables = Temperature !
V_start = 300 !
V_end = 2000 !
V_Interval = 5 !
Global_Grid_Interval = 0.02 !
```
##### 2D calculation
Calculate the Gibbs energy surface of BCC_A2 Phases in Cu-Sn-Ti ternary system.
```python
Mode = Energy Surface !
Database_File = cusnti.TDB !
Elements = cu, sn, ti !
Phases_Selected = BCC_A2 !
Phases_Rejected = none !
Pressure = 101325 !
Temperature = 800 !
Global_Grid_Interval = 0.02 !
```
