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Subroutine MAP_CRYSTAL_MET5

  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 for a monoclinic crystal structure.

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Specification

Language:FORTRAN
Product form:Source code

SUBROUTINE MAP_CRYSTAL_MET5(G, AP, BP, CP, BETA, PI, IFAIL)

REAL G(9), AP, BP, CP, BETA, PI

INTEGER IFAIL

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Description

MAP_CRYSTAL_MET5 calculates the metric tensor and its inverse for a monoclinic crystal structure. The first element is set to AP2, the fifth to BP2, and the ninth to CP2. The third and seventh elements are set to AP*CP*COS(2*pi*BETA/360), and the rest of the elements are zero.

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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

G - real array of dimension 9
G contains the metric tensor.

IFAIL - integer
IFAIL takes the value 1 if BETA falls outside the range 0 to 180.

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Error Indicators

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

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Accuracy

No information supplied.

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Further Comments

None.

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Example

1. Program text

       REAL G(9), AP, BP, CP, BETA, PI
       INTEGER I, IFAIL
       INCLUDE 'map_constants_pi.f'
       READ (5,*) AP, BP, CP, BETA
       CALL MAP_CRYSTAL_MET5(G,AP,BP,CP,BETA,PI,IFAIL)
       WRITE (6,10) (G(I), I=1,9)
10     FORMAT(5X, 3F8.4)
       IF (IFAIL.EQ.0) GOTO 20
       WRITE(6,40) BETA
40     FORMAT('Invalid value BETA=',F8.4,'. Must be in range 0 - 180')
20     CONTINUE
       STOP
       END

2. Program data

1.0   3.0   2.0   60.0

3. Program results

1.0000   0.0000   1.7321
0.0000   9.0000   0.0000
1.7301   0.0000   4.0000

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Auxiliary Routines

None.

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Keywords

monoclinic, metric tensor

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Download

Download source code

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MAP originated from a joint project of the National Physical Laboratory and the University of Cambridge.

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