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Program MAP_CRYSTAL_TEST2

  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 calculate the angle between two reciprocal lattice vectors, and the magnitude of those vectors.

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Specification

Language:FORTRAN
Product form:Source code

SUBROUTINE MAP_CRYSTAL_TEST2(ACCU, F, RR, AA, H, K, L,
& HH, KK, LL, JTYPE, AD, BD, U1, V1, W1, AX, PI)

REAL ACCU, F(9), RR, AA, H, K, L, HH, KK, LL, AD, BD, U1,
& V1, W1, AX

INTEGER JTYPE

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Description

MAP_CRYSTAL_TEST2 calculates the angle between two reciprocal lattice vectors, and also the magnitudes of these vectors, for a given pair of Miller indices, and given lattice type and systematic absences.

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References

  1. H.K.D.H. Bhadeshia, Worked Examples in the Geometry of Crystals, Institute of Materials, London, 1987.
  3. 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

ACCU - real
ACCU is the specified fractional accuracy (typically about 0.03).

F - real array of dimension 9
F is the metric tensor for converting from reciprocal to real space.

RR - real
RR is the ratio of the d-spacings.

AA - real
AA is the angle (in radians) between the two vectors.

H, K, L - reals
H, K, L are the components of the first vector [H,K,L].

HH, KK, LL - reals
HH, KK, LL are the components of the second vector [HH,KK,LL].

JTYPE - integer
JTYPE is the lattice type:-
JTYPE = 1 for a cubic system.
JTYPE = 2 for a tetragonal system.
JTYPE = 3 for an orthorhombic system.
JTYPE = 4 for an hexagonal system.
JTYPE = 5 for a monoclinic system.
JTYPE = 6 for a triclinic system.

Output parameters

AD - real
AD is the calculated d-spacing for [H,K,L].

BD - real
BD is the calculated d-spacing for [HH,KK,LL].

U1, V1, Z1 - reals
U1, V1, W1 are the normalised components of the zone axis.

AX - real
AX is the angle between the lattice vectors.

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Error Indicators

None.

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Accuracy

No information provided.

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Further Comments

None.

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Example

1. Program text

       REAL F(9), ACCU, RR, AA, H, K, L, HH, KK, LL
       REAL AD, BD, U1, V1, W1, AX, PI
       INTEGER JTYPE, I
       INCLUDE 'map_constants_pi.f'
       READ (5,*) (F(I), I=1,9)
       READ (5,*) ACCU, RR, AA
       READ (5,*) H, K, L
       READ (5,*) HH, KK, LL
       READ (5,*) JTYPE
       CALL MAP_CRYSTAL_TEST2(ACCU, F, RR, AA, H, K, L,
&      HH, KK, LL, JTYPE, AD, BD, U1, V1, W1, AX, PI)
       WRITE (6,10) AD
       WRITE (6,20) BD
       WRITE (6,30) U1, V1, W1
       WRITE (6,40) AX
10     FORMAT('Calculated d-spacing for [H,K,L] is ',F8.4,' A')
20     FORMAT('Calculated d-spacing for [HH,KK,LL] is 'F8.4, ' A')
30     FORMAT('Normalised components of zone axis ',3F8.4)
40     FORMAT('Angle between lattice vectors ',F8.4,' degrees')
       STOP
       END

2. Program data

1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   0.25
0.03

3. Program results

None supplied.

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Auxiliary Routines

Utility Subroutines:
MAP_UTIL_NORM
MAP_UTIL_TRANS

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Keywords

d-spacing, Miller index, angle, reciprocal

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Download

Download source code

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