THERMO - CALC

EJEMPLOS
Revision history
October 1988 First release
May 1990 Complete revision to POLY-3
•January 1991 Revision for version G
•June 1993 Revision for version J
•January 1998 Revision for version L
•April 1999 Revision for version M
•September 2001 Revision for version N
•November 2002 Revision for version P
•May 2004 Revision for version Q
•September 2006 Revision for version R
•June 2008 Revision for version S
Los siguientes comandos están en el
módulo SYS
 Usando el Thermo-Calc

THERMO CALC version M for PC / Windows NT

Copyright (1993,1995) Foundation for Computational
Thermodynamics, Stockholm, Sweden
Double precision version linked at 08-17-98 16:31:34
For use at: Pontificia Universidade Catolica
By only: Fernando Rizzo, Roberto R. de Avillez

SYS:
Módulos
 Ex 1: Diagrama de Fase Binario Fe-C

SYS:go
MODULE NAME:bin

Simple binary phase diagram calculation module

Database: /BIN/: 
THERMODYNAMIC DATABASE module running on PC/WINDOWS NT
Current database: Binary database

VA DEFINED
First element:Fe
Second element:C
Phase Diagram or G-curves: /Phase_Diagram/: 
POST: set-title example 1a
POST: plot
PLOTFILE : /SCREEN/: 
POST: add
Give X coordinate in axis units: .1
Give Y coordinate in axis units: 2000
Automatic phase labels? /Y/: 
Automatic labelling not always
possible
Forcing automatic start values

Stable phases are: LIQUID

Text size: /.34/: 
POST:
Add ( ADD_LABEL_TEXT)
POST: add
Give X coordinate in axis units: .4
Give Y coordinate in axis units: 900
Automatic phase labels? /Y/: 
Automatic labelling not always possible
Stable phases are: GRAPHITE+L12_FCC
Text size: /.34/: 
POST: set-title example 1c
POST: plot
PLOTFILE : /SCREEN/: 
POST: s-d-a x
VARIABLE : ac
FOR COMPONENT : C
POST: set-title example 1d
POST: plot
PLOTFILE : /SCREEN/: 
POST:
POST: set-lab
CURVE LABEL OPTION (A, B, C, D OR N) /A/: ?
THE OPTIONS MEANS:
A LIST STABLE PHASES ALONG LINE
B AS A BUT CURVES WITH SAME FIX PHASE HAVE SAME NUMBER
C LIST AXIS QUANTITIES
D AS C BUT CURVES WITH SAME QUANTITIES HAVE SAME NUMBER
N NO LABELS
CURVE LABEL OPTION (A, B, C, D OR N) /A/: B
POST: set-title example 1e
POST: plot
PLOTFILE : /SCREEN/: 
POST:
 Comando: poly-3
POST: back
SYS: go p-3
POLY_3: read binary
POLY_3: help
COMMAND: list-status

LIST_STATUS
The status of components, species or phases can be listed with this
command. The user may select all or some of these.

POLY_3: info
WHICH SUBJECT /PURPOSE/: 
Introduction

Knowledge of the thermodynamic equilibrium is an important factor for

understanding properties of materials and processes. With a database
of thermodynamic model parameters it is possible to predict such
properties and also obtain driving forces for transformations and
diffusion.
Together with the PARROT module POLY-3 is also used for assessment of experimental
data in order to develop the thermodynamic databases.

POLY-3 uses the Gibbs Energy System (GES) for the modelling of the thermodynamic
properties of each phase.

WHICH SUBJECT: state

State Variables

POLY-3 operates on a thermodynamic system described by state variables. Examples of

state variables are temperature, mole fraction, enthalpy etc. In POLY-3 a general
notational method has been designed for the important set of state variables. Common
examples of
this are:

T for temperature, N(H) for the total number of moles of hydrogen, X(FE) for the overall
mole fraction of FE, X(LIQUID,FE) for the mole fraction of FE in LIQUID phase, W(AL2O3) for
the mass fraction of AL2O3, NP(BCC) for the number of moles of BCC, ACR(C) for the
activity of C, HM for the total enthalpy per mole component, HM(FCC) for the
enthalpy per mole component of the FCC phase.
N Number of moles in the system
B Mass in the system

Note, the combination BW is legal but not very interesting as it will always be unity! BV is
the density.

Amount of a phase in the system

Note: suffixes M, W and V can be applied.

NP(phase) number of moles of a phase

BP(phase) mass of a phase
VP(phase) volume of a phase
WHICH SUBJECT: 
POLY_3: l-e
Output file: /SCREEN/: 
Options /VWCS/: ?

Options

The user may select the output units and formats by specifying a
combination of the following letters

Fraction order: V means VALUE ORDER and A means ALPHABETICAL

ORDER

Fraction type: W means MASS FRACTION and X means MOLE FRACTION

Composition only: C means COMPOSITION and N means CONSTITUTION

and COMPOSITION.

Include STABLE PHASES ONLY: S, or ALL NON-SUSPENDED PHASES: P

Default is VWCS. If output should be in mole fraction give VXCS or just X.

Options /VWCS/:
Output from POLY-3, equilibrium number = 1, label A0
Conditions:
X(FE)=4.321E-1, P=100000, N=1, T=1100
DEGREES OF FREEDOM 0

Temperature 1100.00, Pressure 1.000000E+05

Number of moles of components 1.00000E+00, Mass 3.09525E+01
Total Gibbs energy -3.00738E+04, Enthalpy 2.24900E+04, Volume 6.19544E-06

Component Moles W-Fraction Activity Potential Ref.state

C 5.6790E-01 2.2037E-01 1.0000E+00 0.0000E+00 GRAPHITE
FE 4.3210E-01 7.7963E-01 9.5932E-01 -3.7983E+02 BCC_A2

GRAPHITE#1 Status ENTERED Driving force 0.0000E+00

Number of moles 5.4884E-01, Mass 6.5921E+00 Mass fractions:
C 1.00000E+00 FE 0.00000E+00

L12_FCC#1 Status ENTERED Driving force 0.0000E+00

Number of moles 4.5116E-01, Mass 2.4360E+01 Mass fractions:
FE 9.90600E-01 C 9.39953E-03
POLY_3: