Materials Algorithms Project
Program Library

Subroutine MAP_CRYSTAL_TENSOR5

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

Calculates the metric tensor and its inverse for a monoclinic crystal.

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Specification

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Description

MAP_CRYSTAL_TENSOR5 calculates the metric tensor and its inverse for a monoclinic crystal structure.

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References

1. Microstructural Characterisation of High Temperature Materials, ed. E. Metcalfe, Institute of Metals, London, 1988, (page 33, Table 3).

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Parameters

Input parameters

AP, BP, CP - reals

AP, BP and CP are the lattice parameters for the monoclinic crystal.

BETA - real

BETA is an angle (between 0 and 180 degrees).

PI - real

PI is pi.

Output parameters

F - real array of dimension 9

F contains the inverse of the metric tensor.

G - real array of dimension 9

G contains the metric tensor.

IFAIL - integer

IFAIL = 1 if BETA is outside the range 0 - 180 degrees, 0 otherwise.

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Error Indicators

IFAIL = 1 if BETA is outside the range 0 - 180 degrees.

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Accuracy

No information supplied.

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Further Comments

None.

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Example

1. Program text

       REAL F(9), G(9), AP, BP, CP, BETA, PI
       INTEGER I, IFAIL
       INCLUDE 'map_constants_pi.f'
       READ (5,*) AP, BP, CP, BETA
       CALL MAP_CRYSTAL_TENSOR5(F, G, AP, BP, CP, BETA, PI, IFAIL)
       IF (IFAIL.NE.0) GOTO 20
       WRITE (6,*) (G(I), I=1,9)
       WRITE (6,*) (F(I), I=1,9)
       GOTO 60
20     WRITE(6,40) BETA
40     FORMAT('Invalid value BETA=',F8.4,'. Must be in range 0 - 180')
60     CONTINUE
       STOP
       END

2. Program data

1.0   1.5   2.0

3. Program results

1.00   0.   1.73205   0.   2.25   0.   1.73205    0.   4.00

4.00   0.  -1.73205   0.   0.444444   0.  -1.73205   0.   1.00

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Auxiliary Routines

Subroutines:
MAP_CRYSTAL_MET5

Utility Subroutines:
MAP_UTIL_INVERS

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Keywords

monoclinic, metric tensor, inverse

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Download

Download source code

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