# # Automatic 'Driving File' written out by MICRESS. # # # Type of input? # ============== shell input # # # MICRESS binary # ============== # version number: 6.100 (Linux) # compiled: 06/24/2013 # compiler version: Intel 1110 20090630 # executable architecture: x64 # Thermo-Calc coupling: enabled (version S/7) # OpenMP: disabled # shell: /bin/tcsh # ('double precision' binary) # permanent license # # # Language settings # ================= # Please select a language: 'English', 'Deutsch' or 'Francais' English # # # Flags and settings # ================== # # Geometry # -------- # Grid size? # (for 2D calculations: AnzY=1, for 1D calculations: AnzX=1, AnzY=1) # AnzX: 500 # AnzY: 1 # AnzZ: 500 # Cell dimension (grid spacing in micrometers): # (optionally followed by rescaling factor for the output in the form of '3/4') 0.01000 # # Flags # ----- # Type of coupling? # Options: phase concentration temperature temp_cyl_coord # [stress] [stress_coupled] [flow] [dislocation] concentration stress_coupled # Type of potential? # Options: double_obstacle multi_obstacle [fd_correction] double_obstacle # Enable one dimensional far field approximation for diffusion? # Options: 1d_far_field no_1d_far_field no_1d_far_field # Shall an additional 1D field be defined in z direction # for temperature coupling? # Options: no_1d_temp 1d_temp 1d_temp_cylinder 1d_temp_polar [kin. Coeff] # kin. Coeff: Kinetics of latent heat release (default is 0.01) no_1d_temp # # Phase field data structure # -------------------------- # Coefficient for initial dimension of field iFace # [minimum usage] [target usage] 0.1 # Coefficient for initial dimension of field nTupel # [minimum usage] [target usage] 0.1 # # # Restart options # =============== # Restart using old results? # Options: new restart [reset_time] new # # # Name of output files # ==================== # Name of result files? Results_A2B_stress/isothermalTQ0401-c-TQS-phasediagram-linearTQ-change-phaseinteraction-change-matrix-samllermobility2-more-nucleation22222-phasediagram_database_more_out_input_alphaB_no_nucleation # Overwrite files with the same name? # Options: overwrite write_protected append # [zipped|not_zipped|vtk] # [unix|windows|non_native] overwrite # # # Selection of the outputs # ======================== # [legacy|verbose|terse] terse # Restart data output? ('rest') # Options: out_restart no_out_restart [wallclock time, h.] out_restart # Grain number output? ('korn') # Options: out_grains no_out_grains no_out_grains # Phase number output? ('phas') # Options: out_phases no_out_phases [no_interfaces] out_phases # Fraction output? ('frac') # Options: out_fraction no_out_fraction [phase number] out_fraction # Average fraction table? ('TabF') # Options: tab_fractions no_tab_fractions [front_temp] [TabL_steps] tab_fractions # Interface output? ('intf') # Options: out_interface no_out_interface [sharp] out_interface # Driving-force output? ('driv') # Options: out_driv_force no_out_driv_force out_driv_force # Number of relinearisation output? ('numR') # Options: out_relin no_out_relin no_out_relin # Interface mobility output? ('mueS') # Options: out_mobility no_out_mobility no_out_mobility # Curvature output? ('krum') # Options: out_curvature no_out_curvature no_out_curvature # Interface velocity output? ('vel') # Options: out_velocity no_out_velocity no_out_velocity # Should the grain-time file be written out? ('TabK') # Options: tab_grains no_tab_grains [extra|standard] no_tab_grains # Should the 'von Neumann Mullins' output be written out? ('TabN') # Options: tab_vnm no_tab_vnm no_tab_vnm # Should the 'grain data output' be written out? ('TabGD') # Options: tab_grain_data no_tab_grain_data no_tab_grain_data # Temperature output? ('temp') # Options: out_temp no_out_temp no_out_temp # Concentration output? ('conc') # Options: out_conc no_out_conc [component numbers] [element_extensions] out_conc # Concentration of reference phase output? ('cPha') # Options: out_conc_phase no_out_conc_phase # phase 0 [component numbers (default = all)] | ... # ... | phase n [component numbers] [element_extensions] no_out_conc_phase # Average concentration per phase (and extrema)? ('TabC') # Options: tab_conc no_tab_conc tab_conc # Recrystallisation energy output? ('rex') # Options: out_recrystall no_out_recrystall no_out_recrystall # Recrystallised fraction output? ('TabR') # Options: tab_recrystall no_tab_recrystall no_tab_recrystall # Dislocation density output? ('rhoD') # Options: out_disloc no_out_disloc no_out_disloc # Miller-Indices output? ('mill') # Options: out_miller no_out_miller no_out_miller # Orientation output? ('orie') # Options: out_orientation no_out_orientation no_out_orientation # Should the orientation-time file be written? ('TabO') # Options: tab_orientation no_tab_orientation [rotmat] no_tab_orientation # Linearisation output? ('TabLin') # Options: tab_lin no_tab_lin no_tab_lin # Normal stress data output? ('sxxCV') # Options: out_normal_stress no_out_normal_stress out_normal_stress # von Mieses equivalent stress output? ('vM') # Options: out_vmiese_stress no_out_vmiese_stress out_vMiese_stress # Displacement data output? ('uxxCV') # Options: out_normal_displacement no_out_normal_displacement out_normal_displacement # Should monitoring outputs be written out? ('TabL') # Options: tab_log [simulation time, s] [wallclock time, min] no_tab_log tab_log # Time between 'TabL' outputs? [s] 0.01 end_of_outputs # # # Time input data # =============== # Finish input of output times (in seconds) with 'end_of_simulation' # 'regularly-spaced' outputs can be set with 'linear_step' # or 'logarithmic_step' and then specifying the increment # and end value # ('automatic_outputs' optionally followed by the number # of outputs can be used in conjuction with 'linear_from_file') # 'first' : additional output for first time-step # 'end_at_temperature' : additional output and end of simulation # at given temperature 0.01 0.1 0.5 linear_step 0.5 20.00 end_of_simulation # Time-step? # Options: (real) automatic [00)? #15.000 # Determination of nuclei orientations? # Options: random randomZ fix range parent_relation #random # Shield effect: # Shield time [s] ? #0.5000 # Shield distance [micrometers] [ nucleation distance [micrometers] ]? #0.20000 # Nucleation range # min. nucleation temperature for seed type 1 [K] #0.000000 # max. nucleation temperature for seed type 1 [K] #723.0000 # Time between checks for nucleation? [s] #1.0000 # Shall random noise be applied? # Options: nucleation_noise no_nucleation_noise #no_nucleation_noise # # Max. number of simultaneous nucleations? # ---------------------------------------- # (set to 0 for automatic) #6 # # Shall metastable small seeds be killed? # --------------------------------------- # Options: kill_metastable no_kill_metastable #no_kill_metastable # # # Phase interaction data # ====================== # # Data for phase interaction 0 / 1: # --------------------------------- # Simulation of interaction between phase 0 and 1? # Options: phase_interaction no_phase_interaction # [standard|particle_pinning[_temperature]|solute_drag] # | [redistribution_control] no_phase_interaction # # Data for phase interaction 0 / 2: # --------------------------------- # Simulation of interaction between phase 0 and 2? # Options: phase_interaction no_phase_interaction identical phases nb # [standard|particle_pinning[_temperature]|solute_drag] # | [redistribution_control] no_phase_interaction # # Data for phase interaction 0 / 3: # --------------------------------- # Simulation of interaction between phase 0 and 3? # Options: phase_interaction no_phase_interaction identical phases nb # [standard|particle_pinning[_temperature]|solute_drag] # | [redistribution_control] no_phase_interaction # # Data for phase interaction 1 / 1: # --------------------------------- # Simulation of interaction between phase 1 and 1? # Options: phase_interaction no_phase_interaction identical phases nb # [standard|particle_pinning[_temperature]|solute_drag] # | [redistribution_control] phase_interaction # Type of surface energy definition between phases 1 and 1? # Options: constant temp_dependent constant # Surface energy between phases 1 and 1? [J/cm**2] # [max. value for num. interface stabilisation [J/cm**2]] 1.00000E-05 # Type of mobility definition between phases 1 and 1? # Options: constant temp_dependent dg_dependent constant # Kinetic coefficient mu between phases 1 and 1? [cm**4/(Js)] 5.00000E-05 # # Data for phase interaction 1 / 2: # --------------------------------- # Simulation of interaction between phase 1 and 2? # Options: phase_interaction no_phase_interaction identical phases nb # [standard|particle_pinning[_temperature]|solute_drag] # | [redistribution_control] phase_interaction redistribution_control # 'DeltaG' options: default # avg ... [] max ... [J/cm**3] smooth ... [degrees] noise ... [J/cm**3] avg 0.9 max 500 smooth 45 # I.e.: avg +1.00 smooth +45.0 max +5.00000E+02 # Type of surface energy definition between phases 1 and 2? # Options: constant temp_dependent constant # Surface energy between phases 1 and 2? [J/cm**2] # [max. value for num. interface stabilisation [J/cm**2]] 12.00000E-05 # Type of mobility definition between phases 1 and 2? # Options: constant temp_dependent dg_dependent constant # Kinetic coefficient mu between phases 1 and 2? [cm**4/(Js)] 2.20000E-06 # Is interaction isotropic? # Optionen: isotropic anisotropic [harmonic_expansion] isotropic # # Data for phase interaction 1 / 3: # --------------------------------- # Simulation of interaction between phase 1 and 3? # Options: phase_interaction no_phase_interaction identical phases nb # [standard|particle_pinning[_temperature]|solute_drag] # | [redistribution_control] phase_interaction redistribution_control # 'DeltaG' options: default # avg ... [] max ... [J/cm**3] smooth ... [degrees] noise ... [J/cm**3] avg 0.5 max 500. # I.e.: avg +0.50 smooth +45.0 max +5.00000E+02 # Type of surface energy definition between phases 1 and 3? # Options: constant temp_dependent constant # Surface energy between phases 1 and 3? [J/cm**2] # [max. value for num. interface stabilisation [J/cm**2]] 5.00000E-05 # Type of mobility definition between phases 1 and 3? # Options: constant temp_dependent dg_dependent constant # Kinetic coefficient mu between phases 1 and 3? [cm**4/(Js)] 1.00000E-07 # Is interaction isotropic? # Optionen: isotropic anisotropic [harmonic_expansion] isotropic # # Data for phase interaction 2 / 2: # --------------------------------- # Simulation of interaction between phase 2 and 2? # Options: phase_interaction no_phase_interaction identical phases nb # [standard|particle_pinning[_temperature]|solute_drag] # | [redistribution_control] phase_interaction # Type of surface energy definition between phases 2 and 2? # Options: constant temp_dependent constant # Surface energy between phases 2 and 2? [J/cm**2] # [max. value for num. interface stabilisation [J/cm**2]] 1.00000E-05 # Type of mobility definition between phases 2 and 2? # Options: constant temp_dependent dg_dependent constant # Kinetic coefficient mu between phases 2 and 2? [cm**4/(Js)] 5.00000E-05 # Shall misorientation be considered? # Options: misorientation no_misorientation [transition LAB/HAB in degree] no_misorientation # # Data for phase interaction 2 / 3: # --------------------------------- # Simulation of interaction between phase 2 and 3? # Options: phase_interaction no_phase_interaction identical phases nb # [standard|particle_pinning[_temperature]|solute_drag] # | [redistribution_control] phase_interaction redistribution_control # 'DeltaG' options: default # avg ... [] max ... [J/cm**3] smooth ... [degrees] noise ... [J/cm**3] avg 0.5 max 500. # I.e.: avg +0.50 smooth +45.0 max +5.00000E+02 # Type of surface energy definition between phases 2 and 3? # Options: constant temp_dependent constant # Surface energy between phases 2 and 3? [J/cm**2] # [max. value for num. interface stabilisation [J/cm**2]] 5.00000E-05 # Type of mobility definition between phases 2 and 3? # Options: constant temp_dependent dg_dependent constant # Kinetic coefficient mu between phases 2 and 3? [cm**4/(Js)] 1.00000E-07 # Shall misorientation be considered? # Options: misorientation no_misorientation [transition LAB/HAB in degree] no_misorientation # Is interaction isotropic? # Optionen: isotropic anisotropic [harmonic_expansion] isotropic # # Data for phase interaction 3 / 3: # --------------------------------- # Simulation of interaction between phase 3 and 3? # Options: phase_interaction no_phase_interaction identical phases nb # [standard|particle_pinning[_temperature]|solute_drag] # | [redistribution_control] no_phase_interaction # # # Concentration data # ================== # Number of dissolved constituents? (int) 2 # Type of concentration? # Options: atom_percent (at%) # weight_percent (wt%) weight_percent # # Options: diff no_diff infinite infinite_restricted # multi database_global database_local from_file # [+b] for grain-boundary diffusion # ('multi' can be followed by a string of "n", "d", "g", "l", or "f" # to describe each contribution: respectively no diffusion, # user-defined diffusion coefficient,'global' or 'local' value from # database, and 'from file, the default is global values from database). # Extra line option (prefactor on time step): cushion <0-1> # Extra line option: infinite_limit [cm**2/s] # How shall diffusion of component 1 in phase 0 be solved? no_diff # How shall diffusion of component 1 in phase 1 be solved? #__switch__ database_global #diff # Diff.-coefficient: # Prefactor? (real) [cm**2/s] #0.15000 # Activation energy? (real) [J/mol] #1.42100E+05 # How shall diffusion of component 1 in phase 2 be solved? database_global # Diff.-coefficient: # Prefactor? (real) [cm**2/s] #2.2000 # Activation energy? (real) [J/mol] #1.22500E+05 # How shall diffusion of component 1 in phase 3 be solved? no_diff # How shall diffusion of component 2 in phase 0 be solved? no_diff # How shall diffusion of component 2 in phase 1 be solved? database_global ###diff # Diff.-coefficient: # Prefactor? (real) [cm**2/s] ###0.16000 # Activation energy? (real) [J/mol] ###2.61250E+05 # How shall diffusion of component 2 in phase 2 be solved? database_global ###diff # Diff.-coefficient: # Prefactor? (real) [cm**2/s] ###0.35000 # Activation energy? (real) [J/mol] ###2.19500E+05 # # How shall diffusion of component 2 in phase 3 be solved? no_diff # # Interval for updating diffusion coefficients data? [s] 1 ################################################################## # Phase diagram - input data # ========================== # # List of phases and components which are stoichiometric: # phase and component(s) numbers # List of concentration limits (at%): # , phase number and component number # List for ternary extrapolation (2 elements + main comp.): # , component 1, component 2 # Switches: # End with 'no_more_stoichio' or 'no_stoichio' ###no_stoichio # # # # # Is a thermodynamic database to be used? # Options: database database_verbose no_database ###no_database # # Input of the phase diagram of phase 1 and phase 2: # -------------------------------------------------- # Which phase diagram is to be used? # Options: linear linearTQ ###linear # Temperature of reference point? [K] ###1120.0000 # Entropy of fusion between phase 1 and 2 ? [J/(cm**3 K)] ###0.20000 # Input of the concentrations at reference points # Reference point 1: Concentration of component 1 in phase 1 ? [wt%] ###0.11300 # Reference point 2: Concentration of component 1 in phase 2 ? [wt%] ###4.80000E-03 # Reference point 1: Concentration of component 2 in phase 1 ? [wt%] ###0.51300 # Reference point 2: Concentration of component 2 in phase 2 ? [wt%] ###0.26100 # Input of the slopes at reference points # Slope m = dT/dC at reference point 1, component 1 ? [K/wt%] ###-323.7300110 # Slope m = dT/dC at reference point 2, component 1 ? [K/wt%] ###-10307.26953 # Slope m = dT/dC at reference point 1, component 2 ? [K/wt%] ###-34.18999863 # Slope m = dT/dC at reference point 2, component 2 ? [K/wt%] ###-89.93000031 # ################################################################## # Phase diagram - input data # ========================== # # List of phases and components which are stoichiometric: # phase and component(s) numbers # List of concentration limits (at%): # , phase number and component number # List for ternary extrapolation (2 elements + main comp.): # , component 1, component 2 # Switches: # End with 'no_more_stoichio' or 'no_stoichio' stoich_enhanced_on 3 1 2 no_stoichio # # # In phase 3 components 1 and 2 are defined enhanced stoichiometric. # # # Is a thermodynamic database to be used? # Options: database database_verbose no_database database GES_Files/FeCMnCementite-s-linux # # Interval for updating thermodynamic data [s] = 1.0000 # Input of the phase diagram of phase 1 and phase 2: # -------------------------------------------------- # Which phase diagram is to be used? # Options: database [local|global][start_value_{1|2}] linear linearTQ database global # Maximal allowed local temperature deviation [K] [Interval [s] ] -1.00000000000000 ######### # Please specify the redistribution behaviour of each component: # Format: forward [backward] # Options: nple para paraTQ normal ATC [mob_corr|verbose] # Component 1 normal # Component 2 paraTQ # # Input of the phase diagram of phase 1 and phase 3: # -------------------------------------------------- # Which phase diagram is to be used? # Options: database [local|global][start_value_{1|2}] linear linearTQ database global # Maximal allowed local temperature deviation [K] [Interval [s] ] -1.00000000000000 # Please specify the redistribution behaviour of each component: # Format: forward [backward] # Options: nple para paraTQ normal ATC [mob_corr|verbose] # Component 1 normal # Component 2 paraTQ # # Input of the phase diagram of phase 2 and phase 3: # -------------------------------------------------- # Which phase diagram is to be used? # Options: database [local|global][start_value_{1|2}] linear linearTQ database global # Maximal allowed local temperature deviation [K] [Interval [s] ] -1.00000000000000 # Please specify the redistribution behaviour of each component: # Format: forward [backward] # Options: nple para paraTQ normal ATC [mob_corr|verbose] # Component 1 normal # Component 2 paraTQ ########## # Reading GES5 workspace ... # Index relations between TC and MICRESS # -------------------------------------- # The database contains the following components: # 1: C # 2: FE # 3: MN # Specify relation between component indices Micress -> TC! # The main component has in MICRESS the index 0 # Thermo-Calc index of (MICRESS) component 0? 2 # Thermo-Calc index of (MICRESS) component 1? 1 # Thermo-Calc index of (MICRESS) component 2? 3 # 0 -> FE # 1 -> C # 2 -> MN # The database contains 4 phases: # 1: LIQUID # 2: BCC_A2 # 3: CEMENTITE # 4: FCC_A1 # Specify relation between phase indices Micress -> TC! # The matrix phase has in MICRESS the index 0 # Thermo-Calc index of the (MICRESS) phase 1? 4 # Thermo-Calc index of the (MICRESS) phase 2? 2 # Thermo-Calc index of the (MICRESS) phase 3? 3 # 1 -> FCC_A1 # 2 -> BCC_A2 # # Molar volume of (MICRESS) phase 1 (FCC_A1)? [cm**3/mol] #7.1824 7.3 # Molar volume of (MICRESS) phase 2 (BCC_A2)? [cm**3/mol] #7.2757 7.519 # Molar volume of (MICRESS) phase 3 (CEMENTITE)? [cm**3/mol] 7.519 # Temperature at which the initial equilibrium # will be calculated? [K] 723 # # # Initial concentrations # ====================== # How shall initial concentrations be set? # Options: input equilibrium from_file [phase number] input # Initial concentration of component 1 in phase 0 ?wt%] 0.0000 # Initial concentration of component 1 in phase 1 ?wt%] 0.2200 # Initial concentration of component 1 in phase 2 ?wt%] 0.22 # Initial concentration of component 1 (C) in phase 3 (CEMENTITE) ?wt%] 6.69 # Initial concentration of component 2 in phase 0 ?wt%] 0.0000 # Initial concentration of component 2 in phase 1 ?wt%] 1.2500 # Initial concentration of component 2 in phase 2 ?wt%] 1.25 # Initial concentration of component 2 (MN) in phase 3 (CEMENTITE) ?wt%] 0 # # # Input of material data for elasticity calculations # ================================================= # Phase number of the matrix phase (int) 1 # Notation for Eigenstrain? # Options: volume matrix matrix # Abstraction of the 3D continuum # Options: plane_stress plane_strain plane_stress # # phase 0 # ----------------------- # line? (real) (real) (real) 0.01 0.0 0.0 # line? (real) (real) (real) 0.0 0.01 0.0 # line? (real) (real) (real) 0.0 0.0 0.01 #__switch__ # molar volume [cm**3], phase 0 #1.00000000000000 # Thermal expansion coefficients # along the principal axes xx [1/K], yy [1/K], zz [1/K]? (real) (real) (real) 0. 0. 0. # Notation for elastic coefficients? # Optiones: c_ij Voigt materialParameter c_ij # Elastic components (Voigt-notation) # C11 [MPa] ( >0 ) , phase 0 0.01 # C12 [MPa] ( >0, 0 ) , phase 0 0.01 # phase 1 # --------------------------------------- # molar volume [cm**3], phase 1 #7.31799980000000 # line? (real) (real) (real) 7.3 0.0 0.0 # line? (real) (real) (real) 0.0 7.3 0.0 # line? (real) (real) (real) 0.0 0.0 7.3 # Thermal expansion coefficients # along the principal axes xx [1/K], yy [1/K], zz [1/K]? (real) (real) (real) 0. 0. 0. # Notation for elastic coefficients? # Optiones: c_ij Voigt materialParameter c_ij # Elastic components (Voigt-notation) # C11 [MPa] ( >0 ) , phase 1 233000 # C12 [MPa] ( >0, 0 ) , phase 1 50000 # phase 2 # --------------------------------------- # molar volume [cm**3], phase 2 #7.37799980000000 # line? (real) (real) (real) 7.2051 -0.0949 -0.0949 # line? (real) (real) (real) 0.0243 7.3243 0.0243 # line? (real) (real) (real) 0.1435 0.1435 7.4435 # Thermal expansion coefficients # along the principal axes xx [1/K], yy [1/K], zz [1/K]? (real) (real) (real) 0. 0. 0. # Notation for elastic coefficients? # Optiones: c_ij Voigt materialParameter c_ij # Elastic components (Voigt-notation) # C11 [MPa] ( >0 ) , phase 2 233000.0 # C12 [MPa] ( >0, 0 ) , phase 2 50000.0 # # phase 3 # --------------------------------------- # molar volume [cm**3], phase 3 #7.31799980000000 # line? (real) (real) (real) 7.2051 -0.0949 -0.0949 # line? (real) (real) (real) 0.0243 7.3243 0.0243 # line? (real) (real) (real) 0.1435 0.1435 7.4435 # Thermal expansion coefficients # along the principal axes xx [1/K], yy [1/K], zz [1/K]? (real) (real) (real) 0. 0. 0. # Notation for elastic coefficients? # Optiones: c_ij Voigt materialParameter c_ij # Elastic components (Voigt-notation) # C11 [MPa] ( >0 ) , phase 3 233000 # C12 [MPa] ( >0, 0 ) , phase 3 50000 # # Parameters for latent heat and 1D temperature field # =================================================== # Simulate release of latent heat? # Options: lat_heat lat_heat_3d[matrix phase] no_lat_heat no_lat_heat_dsc no_lat_heat # # # Boundary conditions # =================== # Type of temperature trend? # Options: linear linear_from_file profiles_from_file linear # Number of connecting points? (integer) 0 # Initial temperature at the bottom? (real) [K] 723.0 # Temperature gradient in z-direction? [K/cm] 0.0000 # Cooling rate? [K/s] 0.0 # Moving-frame system in z-direction? # Options: moving_frame no_moving_frame no_moving_frame # # Boundary conditions for phase field in each direction # Options: i (insulation) s (symmetric) p (periodic/wrap-around) # g (gradient) f (fixed) w (wetting) # Sequence: W E (S N, if 3D) B T borders iiii # # Boundary conditions for concentration field in each direction # Options: i (insulation) s (symmetric) p (periodic/wrap-around) g (gradient) f (fixed) # Sequence: W E (S N, if 3D) B T borders iiii # # Boundary condition for elastic stress calculation # Options: constant_volume normal_expansion free_expansion # fix_isostatic_pressure fix_normal_pressure # fix_isostatic_strain fix_normal_strain free_expansion # Unit-cell model symmetric with respect to the x/y diagonal plane? # Options: unit_cell_symm no_unit_cell_symm no_unit_cell_symm # # # Other numerical parameters # ========================== # convergence criteria for BiCGStab-solver (stress calculation) # and (average) strain calculation? (real) (real) 1.00000000E-02 1e-3 # default for strain convergence set to : 1.00E-09 # max. number of iterations for BiCGStab-solver # and (average) strain iterations? (int) (int) 5000 # default for strain max. number of iterations set to : 20 # Phase minimum? 1.00E-04 # Interface thickness (in cells)? 3.00 # # # Number of parallel threads? # =========================== 2