Materials Algorithms Project
Program Library

Subroutine MAP_CRYSTAL_DSPACE

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

Provenance of Source Code

H.K.D.H. Bhadeshia,
Phase Transformations Group,
Department of Materials Science and Metallurgy,
University of Cambridge,
Cambridge, U.K.

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Purpose

To obtain the spacing of planes.

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Specification

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Description

MAP_CRYSTAL_DSPACE calculates the spacing of planes, when the Miller indices are not those which are systematically absent. Ordered lists of d-spacings may be produced.

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References

1. H.K.D.H. Bhadeshia, Worked Examples in the Geometry of Crystal, Institute of Materials, London, 1987.
2. H.K.D.H. Bhadeshia, Chapter on crystallography in Microstructural Characterisation of High Temperature Materials, ed. E. Metcalfe, Institute of Metals, London, 1988.

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Parameters

Input parameters

G - real array of dimension 9

G is the metric tensor.

JTYPE - integer

JTYPE defines the lattice type:-

JTYPE=1 is for primitive

JTYPE=2 is for body-centered cubic

JTYPE=3 is for face-centered cubic

JTYPE=4 is for A-centered

JTYPE=5 is for B-centered

JTYPE=6 is for C-centered

II1 - integer

II1 is the maximum value of the Miller index. It should be in the range 1 to 14.

JYES - integer

JYES=1 if a sorted list of spacings is required, 0 otherwise.

Output parameters

JK - integer

JK is the number of spacings calculated.

AH, AK, AL - real arrays of dimension JK

AH, AK, AL contain the Miller indices H,K,L

SPCE - real array of dimension JK

SPCE contains the spacings.

MAGN - real array of dimension JK

MAGN contains the value H² + K² + L².

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Error Indicators

None.

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Accuracy

No information supplied.

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Further Comments

This routine is used by the programMAP_CRYSTAL_PROG1.

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Example

1. Program text

       REAL G(9), AH(400), AK(400), AL(400), SPCE(400), MAGN(400), AP, CP
       INTEGER JTYPE, II1, JYES, JK
       READ (5,*) AP, CP
       CALL MAP_CRYSTAL_MET2(G, AP, CP)
       READ (5,*) JTYPE, II1, JYES
       CALL MAP_CRYSTAL_DSPACE(G, JTYPE, II1, JYES, AH, AK, AL, SPCE, MAGN, JK)
       WRITE (6,*) JK
       DO 10 I=1, JK
       WRITE (6,*) AH(I), AK(I), AL(I), SPCE(I), MAGN(I)
 10    CONTINUE
       STOP
       END

2. Program data

1.0   2.0
2   3   0

3. Program results

19
0.0   0.0   2.0   1.000000     4.0
0.0   1.0   1.0   0.894427     2.0
0.0   1.0   3.0   0.554700    10.0
0.0   2.0   0.0   0.500000     4.0
0.0   2.0   2.0   0.447214     8.0
0.0   3.0   1.0   0.328798    10.0
0.0   3.0   3.0   0.298142    18.0
1.0   1.0   0.0   0.707107     2.0
1.0   1.0   2.0   0.577350     6.0
1.0   2.0   1.0   0.436436     6.0
1.0   2.0   3.0   0.371391    14.0
1.0   3.0   0.0   0.316228    10.0
1.0   3.0   2.0   0.301511    14.0
2.0   2.0   0.0   0.353553     8.0
2.0   2.0   2.0   0.333333    12.0
2.0   3.0   1.0   0.274721    14.0
2.0   3.0   3.0   0.256074    22.0
3.0   3.0   0.0   0.235702    18.0
3.0   3.0   2.0   0.229416    22.0

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Auxiliary Routines

MAP_UTIL_SORT2
MAP_UTIL_INVERS
MAP_CRYSTAL_DSP

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Keywords

spacing, systematic absence

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Download

Download source code

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