MTDATA – Phase Diagram Software from the National Physical Laboratory

 

 

 

Home 

News 

Products 


Training and Support 

FAQs 

Links 

Agents 

Other Services 

 

Services 

 

 

SHOW

Function:

The SHOW command is used to discover which index (number) should be used to refer to a particular thermodynamic parameter in other commands such as MODIFY. It lists to the screen the names, current values and indices of thermodynamic parameters from the current data input (.mpi) file available to be FIXED, STEPPED, LINKED or OPTIMISED (see MODIFY). Parameters can be selected by type (unary or interaction) or by phase.

Parameters:

all_data

interaction_data

unary_data

Defaults:

all_data = all_phases

Examples:

show all_data liquid !

show interaction all_phases !

show unary bcc !

Parameter values:


ALL_DATA

takes the values    <phase name> / ALL_PHASES

SHOW ALL_DATA is used to list all thermodynamic parameters from the currently DEFINEd data input (.mpi) file available to be FIXED, STEPPED, LINKED or OPTIMISED (see MODIFY). Parameters can be listed for a named phase or for ALL_PHASES in the currently DEFINEd system.

show all_data liquid !
show all_data all_phases !

The ALL_DATA list includes all parameters from the UNARY_DATA and INTERACTION_DATA lists.

INTERACTION_DATA

takes the values <phase name> / ALL_PHASES

SHOW INTERACTION_DATA is used to list those thermodynamic parameters appropriate to items of interaction data in the currently DEFINEd data input (.mpi) file that are available to be FIXED, STEPPED, LINKED or OPTIMISED (see MODIFY). Parameters can be listed for a named phase or for ALL_PHASES in the currently DEFINEd system.

show interaction_data fcc !
show interaction_data all_phases !

Typical output obtained using the SHOW INTERACTION_DATA command can be examined below.

 Index  T(high)    Current    Parameter
          /K        Value       Name
    62  3000.00 -3.74500E+04 CaCl2,ClK<LIQUID> *xi*xj
    63  3000.00  9.84500E+00 CaCl2,ClK<LIQUID> *xi*xj*T
    64  3000.00  8.19000E+03 CaCl2,ClK<LIQUID> *xi*xj*(xi-xj)
    65  3000.00 -5.74000E+00 CaCl2,ClK<LIQUID> *xi*xj*(xi-xj)*T
    66  3000.00 -9.25000E+02 CaCl2,ClK<LIQUID> *xi*xj*(xi-xj)**2
    67  3000.00  1.92900E+00 CaCl2,ClK<LIQUID> *xi*xj*(xi-xj)**2*T
    68  3000.00  3.14000E+03 CaCl2,Cl2Zn<LIQUID> *xi*xj
    69  3000.00 -2.09000E+03 CaCl2,Cl2Zn<LIQUID> *xi*xj*(xi-xj)
    70  3000.00 -8.27400E+04 ClK,Cl2Zn<LIQUID> *xi*xj
    71  3000.00  1.36940E+01 ClK,Cl2Zn<LIQUID> *xi*xj*T
    72  3000.00 -4.00800E+04 ClK,Cl2Zn<LIQUID> *xi*xj*(xi-xj)
    73  3000.00  1.88070E+01 ClK,Cl2Zn<LIQUID> *xi*xj*(xi-xj)*T
    74  3000.00  2.39100E+04 ClK,Cl2Zn<LIQUID> *xi*xj*(xi-xj)**2
    75  3000.00   .00000E+00 ClK,Cl2Zn<LIQUID> *xi*xj*(xi-xj)**2*T
    76  3000.00  1.58800E+04 ClK,Cl2Zn<LIQUID> *xi*xj*(xi-xj)**3
    77  3000.00   .00000E+00 ClK,Cl2Zn<LIQUID> *xi*xj*(xi-xj)**3*T

UNARY_DATA

takes the values <phase name> / ALL_PHASES

SHOW UNARY_DATA is used to list those thermodynamic parameters appropriate to items of unary data in the currently DEFINEd data input (.mpi) file that are available to be FIXED, STEPPED, LINKED or OPTIMISED (see MODIFY). Parameters can be listed for a named phase or for ALL_PHASES in the currently DEFINEd system.

show unary_data bcc !
show unary_data all_phases !

 Index  T(high)    Current    Parameter
          /K        Value       Name
    85   700.00 -4.52490E+05 ClK<HALITE> *xi
    86   700.00  2.63150E+02 ClK<HALITE> *xi*T
    87   700.00 -5.12948E+01 ClK<HALITE> *xi*T*ln(T)
    88   700.00 -1.40523E-03 ClK<HALITE> *xi*T**2
    89   700.00 -1.73100E-06 ClK<HALITE> *xi*T**3
    90   700.00  7.67320E+04 ClK<HALITE> *xi/T
    91   800.00 -4.87176E+05 ClK<HALITE> *xi
    92   800.00  7.62308E+02 ClK<HALITE> *xi*T
    93   800.00 -1.27777E+02 ClK<HALITE> *xi*T*ln(T)
    94   800.00  7.29682E-02 ClK<HALITE> *xi*T**2
    95   800.00 -1.51909E-05 ClK<HALITE> *xi*T**3
    96   800.00  3.00201E+06 ClK<HALITE> *xi/T
    97  1045.00 -7.29641E+05 ClK<HALITE> *xi
    98  1045.00  3.63572E+03 ClK<HALITE> *xi*T
    99  1045.00 -5.53395E+02 ClK<HALITE> *xi*T*ln(T)
   100  1045.00  4.04611E-01 ClK<HALITE> *xi*T**2
   101  1045.00 -6.35871E-05 ClK<HALITE> *xi*T**3
   102  1045.00  2.88679E+07 ClK<HALITE> *xi/T
   103  1100.00 -9.29276E+06 ClK<HALITE> *xi
   104  1100.00  8.37326E+04 ClK<HALITE> *xi*T
   105  1100.00 -1.19459E+04 ClK<HALITE> *xi*T*ln(T)
   106  1100.00  7.09895E+00 ClK<HALITE> *xi*T**2
   107  1100.00 -7.95735E-04 ClK<HALITE> *xi*T**3
   108  1100.00  1.22924E+09 ClK<HALITE> *xi/T
   109  2000.00 -4.69544E+05 ClK<HALITE> *xi
   110  2000.00  4.29820E+02 ClK<HALITE> *xi*T
   111  2000.00 -7.33994E+01 ClK<HALITE> *xi*T*ln(T)

Typical output obtained using the SHOW UNARY_DATA command can be examined above.

 

General comments:

The configuration variable [PARAMS_BRIEF controls the information displayed by the SHOW command. The default value 

[PARAMS_BRIEF=YES

provides output for the first and second terms only in temperature ie. only those terms lilkely to optimised during an assessment.

If the full set of parameters are required the configuation variable can be changed:

[PARAMS_BRIEF=NO

and the full information will be displayed as above.

Updated 5 August 2010