Materials Algorithms Project
Program Library

Program MAP_KINETIC_GRAINGROWTHb_3D

1. Provenance of code.
2. Purpose of code.
3. Specification.
4. Description of program's operation.
5. References.
6. Parameter descriptions.
7. Error indicators.
8. Accuracy estimate.
9. Any additional information.
10. Example of code
11. Auxiliary routines required.
12. Keywords.
13. Download source code.
14. Links.

Provenance of Source Code

S. Sista, Z. Yang and T. DebRoy,
Department of Materials Science and Engineering,
Pennsylvania State University
University Park, PA - 16802

E-mail: rtd1@psu.edu

Added to MAP: April 2000.

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Purpose

This computer program and its graphical user interface can be used to calculate isothermal grain growth in three dimensions, grain perimeter in selected planes and the distribution of the grain size. Furthermore, the program analyzes the computed results to determine certain topological features along selected planes such as the number of sides of the various grains and the angles between the adjacent sides.

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Specification

Complete program.

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Description

Please see the attached document entitled "manual.doc" for further details. The program comes with the following source codes and an executable file entitled "isograin.exe".

ISOGRAIN.EXE The executable file which will pop up the visual interface and then run the program.

MANUAL.DOC A Microsoft word document serving as the user’s manual.

ISOGRAIN.F The subroutine for Monte Carlo simulation of grain growth.

TOPOLOGY.F The subroutine for topological calculation.

COMBLOCK.F A header file which defines common blocks shared between subroutines.

DIALOG.RC The resource file which contains the dialog boxes, icons and menus.

RESOURCE.H and RESOURCE.FD The header files which define the action of all text boxes, edit boxes and buttons.

MCICO.ICO Bitmap icon file

References

1. J. Gao and R. G. Thompson: Acta Metall., 1996, vol. 44, pp. 4565-4570.
2. M. P. Anderson, D. J. Srolovitz, G. S. Grest, and P. S. Sahni: Acta Metall., 1984, vol. 32, pp. 783-791.
3. D. J. Srolovitz, M. P. Anderson, P. S. Sahni, and G. S. Grest: Acta Metall., 1984, vol. 32, pp.793-802.
4. Y. Saito and M. Enomoto: ISIJ International, 1992, vol. 32, pp. 267-274.
5. B. Radhakrishnan and T. Zacharia: Metall. Mater. Trans. A, 1995, vol. 26A, pp. 167-180.
6. G. S. Grest, D. J. Srolovitz, and M. P. Anderson: Acta Metall., 1985, vol. 33, No.3, pp. 509 -20.
7. Z. Yang, J. W. Elmer, J. Wong and T. DebRoy: Weld. J. Res. Suppl, 2000, vol. 79, No. 4, pp. 97s-112s.
8. Z. Yang, S. Sista, J. W. Elmer and T. DebRoy: Unpublished Research, Department of Materials Science and Engineering, Penn State, University Park, PA, March 2000.
9. S. Sista, Z. Yang and T. DebRoy: Metall. Mater. Trans. B, In press.
10. G. S. Grest, D. J. Srolovitz, and M. P. Anderson: Acta Metall., 1985, vol. 33, No.3, pp. 509 -20.
11. W. T. Read: Dislocations in Crystals, McGraw-Hill, New York, 1953.
12. D. M. Duff and P. W. Tasker, Advances in Ceramics Vol. 10, Edited by W. D. Kingery, Am. Ceram. Soc., Columbus, Ohio, 1984, pp.275-289
13. D. A. Aboav and T. G. Langdon: Metallography., 1969, vol 1, pp. 333-340.
14. C. S. Smith, Metal Interfaces, ASM INTERNATIONAL, Materials Park. OH, 1952, pp. 65.

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Parameters

Please see the attached document entitled "maual.doc".

When the program is run under any compiler other than the Digital Visual Fortran, certain input data can be read from the data file entitled "input.dat". the file contains default values of X, Y and Z grid points, the maximum number of orientations, the total number of iterations, the number of nearest neighbors, temperature (K), the grid spacing (m), the number of iterations after which output is written, interfacial energy (J/m²), the coordination number, the number of atoms per unit area and the misorientation parameter.

100,100,100,48,100,26,1573,5e-6,10,1.3,3.0,2.0e19,0.0

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Error Indicators

None.

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Accuracy

Please see the reference [7] for comparison between the calculated results and the experimental data.

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Further Comments

The authors do not guarantee that the program is free of bugs. Please use the code at your own risk.

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Example

Please see the attached document entitled "maual.doc".