C. N. Hulme-Smith
Phase Transformations Group,
University of Cambridge,
Department of Materials Science and Metallurgy,
27 Charles Babbage Road,
Cambridge, CB3 0FS, U.K.
E-mail: C. N. Hulme-Smith
Added to MAP: July 2019.
This program calculates the molar free energy of an alloy as both austenite and ferrite and to calculate the molar driving force for the transformation of the former to the latter. This program must be used with MTDATA.
Language: | Fortran 77 |
Product form: | Source code, input files |
Platform: | Linux - tested with Debian 8 ("Jessie") |
Complete program.
MOLEDRIVE allows the user to specify a composition, temperature and pressure and calculate the molar driving force for the transformation of austenite to ferrite with the same composition. The user must also specify an element that will be stepped in content, although this behaviour can be prevented by setting the upper bound equal to the lower bound and setting a positive step size. (see Parameter descriptions section below).
Files
calc_it01 | Linux-compatible executable. |
compile | Shell script that correctly compiles the source code and interfaces with MTData. |
diffusionless01.mpi | Contains alloy system data used MTDATA. |
input01.dat | Optional input data file. |
moledrive01.f | FORTRAN77 source code. |
README | README file with brief instructions for program operation. |
results01.txt | Contains the output data. |
An error message will inform the user if the composition unit flag is set incorrectly.
No information available, but may exist in MTData multiphase/NPL Plus technical literature. The version of NPL Plus used in the as-provided form of this program is version 4.02.
None.
Complete program.
diffusionless1.mpi - the name of the .mpi file used by MTData. This must be created first and sets the order in which the elements in the composition must be specified and their units. '' - the name of the .mpr file to which results wil lbe written from MTData. Leave blank to copy the .mpi file name and append .mpr instead of .mpi. This is the most reliable way to use MTData, which sometimes crashes if a different .mpr filename is given (although it should not). 1 - specify the units of composition: 1=wt%, 2=at.%, 3=mass fraction, 4=molar fraction. 0.5 - wt% C. 1.0 - wt% Mn. 0.0 - wt% Si. 0.0 - wt% Al. 0.0 - wt% Ni. 0.0 - wt% Cr. 0.0 - wt% Mo. 0.0 - wt% W. 0.0 - wt% V. 0.0 - wt% Nb. 0.0 - wt% N. 4 - specify the identity of the element that will have its composition stepped, taken as the position in the list within the .mpi file (and the order in which the elements appear when specifying the initial composition above). 0.0 - specify the minimum composition of the stepped element, in the chosen composition unit. 0.1 - specify the composition step for the stepped element, in the chosen composition unit. 5.0 - specify the maximum composition of the stepped element, in the chosen composition unit. 200.00 - specify the temperature of the calculation in Celsius. 101325.0 - specify the pressure in Pa.
Please enter the name of the .mpi file: Please enter the name of the .mpr file: ¿[37;44;0m Please enter the units for the composition - 1 = wt.%, 2 = at.%, 3 = mass frac., 4 = mole frac.: Please enter the content of C Please enter the content of Mn Please enter the content of Si Please enter the content of Al Please enter the content of Ni Please enter the content of Cr Please enter the content of Mo Please enter the content of W Please enter the content of V Please enter the content of Nb Please enter the content of N Please specify which element is to be stepped: 1 C 2 Mn 3 Si 4 Al 5 Ni 6 Cr 7 Mo 8 W 9 V 10 Nb 11 N Please specify the content for the first step: Please enter the content by which to step: Please enter the content at which to stop stepping: Please specify the temperature in Celsius: Please specify the pressure in Pa: Driving force for diffusionless transformations in steel Base composition: C 0.500000 Mn 1.000000 Si 0.000000 Al 0.000000 Ni 0.000000 Cr 0.000000 Mo 0.000000 W 0.000000 V 0.000000 Nb 0.000000 N 0.000000Results, starting with header to record the inputs used to obtain the results:
Stepping Al from 0.000000 to 5.000000 with increments of 0.100000 at a temperature of 200.00 C and under a pressure of .101325E+06 Pa. All driving forces are expressed as J/mol and the composition unit is wt%. Step G(Austenite) G(Ferrite) Driving force 0.000000 -.992238E+04 -.124134E+05 -2491.07 0.100000 -.101646E+05 -.126612E+05 -2496.61 0.200000 -.103942E+05 -.128966E+05 -2502.40 0.300000 -.106181E+05 -.131266E+05 -2508.45 0.400000 -.108378E+05 -.133525E+05 -2514.74 0.500000 -.110539E+05 -.135752E+05 -2521.29 0.600000 -.112670E+05 -.137950E+05 -2528.07 0.700000 -.114772E+05 -.140123E+05 -2535.10 0.800000 -.116848E+05 -.142272E+05 -2542.36 0.900000 -.118900E+05 -.144398E+05 -2549.84 1.000000 -.120928E+05 -.146504E+05 -2557.56 1.100000 -.122934E+05 -.148589E+05 -2565.49 1.200000 -.124919E+05 -.150655E+05 -2573.65 1.300000 -.126883E+05 -.152703E+05 -2582.02 1.400000 -.128827E+05 -.154733E+05 -2590.60 1.500000 -.130751E+05 -.156745E+05 -2599.38 1.600000 -.132656E+05 -.158740E+05 -2608.37 1.700000 -.134543E+05 -.160718E+05 -2617.56 1.800000 -.136411E+05 -.162681E+05 -2626.95 1.900000 -.138262E+05 -.164627E+05 -2636.53 2.000000 -.140095E+05 -.166557E+05 -2646.30 2.100000 -.141910E+05 -.168473E+05 -2656.25 2.200000 -.143709E+05 -.170373E+05 -2666.38 2.300000 -.145491E+05 -.172258E+05 -2676.70 2.400000 -.147257E+05 -.174129E+05 -2687.18 2.500000 -.149007E+05 -.175985E+05 -2697.84 2.600000 -.150740E+05 -.177827E+05 -2708.67 2.700000 -.152458E+05 -.179655E+05 -2719.67 2.800000 -.154160E+05 -.181469E+05 -2730.82 2.900000 -.155848E+05 -.183269E+05 -2742.13 3.000000 -.157519E+05 -.185055E+05 -2753.60 3.100000 -.159176E+05 -.186829E+05 -2765.23 3.200000 -.160819E+05 -.188589E+05 -2777.00 3.300000 -.162446E+05 -.190335E+05 -2788.91 3.400000 -.164059E+05 -.192069E+05 -2800.97 3.500000 -.165658E+05 -.193790E+05 -2813.17 3.600000 -.167243E+05 -.195498E+05 -2825.51 3.700000 -.168813E+05 -.197193E+05 -2837.98 3.800000 -.170370E+05 -.198876E+05 -2850.58 3.900000 -.171913E+05 -.200547E+05 -2863.32 4.000000 -.173443E+05 -.202205E+05 -2876.17 4.100000 -.174959E+05 -.203851E+05 -2889.15 4.200000 -.176462E+05 -.205484E+05 -2902.25 4.300000 -.177952E+05 -.207106E+05 -2915.47 4.400000 -.179428E+05 -.208716E+05 -2928.80 4.500000 -.180892E+05 -.210314E+05 -2942.24 4.600000 -.182343E+05 -.211901E+05 -2955.79 4.700000 -.183781E+05 -.213475E+05 -2969.45 4.800000 -.185206E+05 -.215038E+05 -2983.21 4.900000 -.186619E+05 -.216590E+05 -2997.07 5.000000 -.188020E+05 -.218130E+05 -3011.03
None.
driving force, Gibbs energy, austenite, ferrite, diffusionless transformation
MAP originated from a joint project of the National Physical Laboratory and the University of Cambridge.