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Subroutine MAP_CRYSTAL_TENSOR6

Provenance of code.
Purpose of code.
Specification.
Description of subroutine's operation.
References.
Parameter descriptions.
Error indicators.
Accuracy estimate.
Any additional information.
Example of code
Auxiliary subroutines required.
Keywords.
Download source code.
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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 triclinic crystal.

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Specification

Language:	FORTRAN
Product form:	Source code

SUBROUTINE MAP_CRYSTAL_TENSOR6(F, G, AP, BP, CP, ALPH, BETA, GAMM, PI, IFAIL)

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

INTEGER IFAIL

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Description

MAP_CRYSTAL_TENSOR6 calculates the metric tensor and its inverse for a triclinic crystal structure.

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References

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 and gamma. These angles must lie within the range 0 to 180 degrees.

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

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Error Indicators

IFAIL is set to 1 if any of the angles alpha, beta or gamma fall outside the permitted range of 0 to 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 F(9), 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_TENSOR6(F, G, AP, BP, CP, ALPH, BETA, GAMM, PI, IFAIL)
       WRITE (6,*) (G(I), I=1,9)
       WRITE (6,*) (F(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

1.00    1.29904   1.84776   1.29904   2.25   2.89778   1.84776    2.89778   4.00

7.34958   1.92908  -4.79257   1.92908   7.14113  -6.06447  -4.79257  -6.06447   6.85725

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