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Subroutine MAP_CRYSTAL_MET6

  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 triclinic crystal.

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Specification

Language:FORTRAN
Product form:Source code

SUBROUTINE MAP_CRYSTAL_MET6(G, AP, BP, CP, ALPH, BETA, GAMM, PI, IFAIL)

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

INTEGER IFAIL, I

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Description

MAP_CRYSTAL_MET6 calculates the metric tensor for a triclinic crystal structure.

The elements of the tensor are stored in the array G:-
G(1) holds the value of AP2
G(2) holds the value of G(4) = AP*BP*COS(2*pi*gamma/360)
G(3) holds the value of G(7) = AP*CP*COS(2*pi*beta/360)
G(5) holds the value of BP2
G(6) holds the value of G(8) = BP*CP*COS(2*pi*alpha/360)
G(9) holds the value of CP2

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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 triclinic crystal.

ALPH, BETA, GAMM - reals
ALPH, BETA, GAMM are the angles alpha, beta, gamma. These angles must lie within the range 0 to 180 degrees.

PI - real
PI is pi.

Output parameters

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

IFAIL - integer
IFAIL is set to 1, if any of the angles ALPH, BETA, GAMM fall outside the permitted range 0 to 180 degrees.

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Error Indicators

IFAIL is set to 1 if the input value of any of the angles alpha, beta or gamma falls outside the permitted range of 0 to 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 G(9), AP, BP, CP, ALPH, BETA, GAMM, PI
       INTEGER I, IFAIL
       INCLUDE 'map_constants_pi.f'
       READ (5,*) AP, BP, CP, ALPH, BETA, GAMM
       CALL MAP_CRYSTAL_MET6(G, AP, BP, CP, ALPH, BETA, GAMM, PI, IFAIL)
       WRITE (6,*) (G(I), I=1,9)
       IF (IFAIL.EQ.0) GOTO 20
       WRITE(6,40) 
40     FORMAT('Invalid value for angle. Must be in range 0 - 180')
20     CONTINUE
       STOP
       END

2. Program data

1.0   1.5   2.0   30.0   45.0   60.0

3. Program results

1.0   1.29904   1.84776   1.29904   2.25   2.89778   1.84776   2.89778   4.0

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Auxiliary Routines

None.

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Keywords

triclinic, 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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