Materials Algorithms Project
Program Library
- 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.
- Links.
H.K.D.H. Bhadeshia,
Phase Transformations Group,
Department of Materials Science and Metallurgy,
University of Cambridge,
Cambridge, U.K.
Top |
Next
To calculate the angle between two reciprocal lattice vectors, and the magnitude of those vectors.
Top |
Next |
Prev
Language: | FORTRAN
|
Product form: | Source code |
SUBROUTINE MAP_CRYSTAL_TEST1(ACCU, F, GV1, GV2, RR, AA, H, K, L,
& HH, KK, LL, JTYPE, AD, BD, U1, V1, W1, AX, PI)
REAL ACCU, F(9), GV1, GV2, RR, AA, H, K, L, HH, KK, LL, AD, BD,
& U1, V1, W1, AX
INTEGER JTYPE
Top |
Next |
Prev
MAP_CRYSTAL_TEST1 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. These calculations are compared against given data within
a specified level of accuracy.
Top |
Next |
Prev
- H.K.D.H. Bhadeshia, Worked Examples in the Geometry of Crystals,
Institute of Materials, London, 1987.
- H.K.D.H. Bhadeshia, Chapter on crystallography in Microstructural Characterisation
of High Temperature Materials, ed. E. Metcalfe, Institute of Metals,
London, 1988.
Top |
Next |
Prev
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.
- GV1 - real
- GV1 is the measured d-spacing for the first vector [H,K,L].
- GV2 - real
- GV2 is the measured d-spacing for the second vector [HH,KK,LL].
- 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.
- RR - real
- RR is the ratio GV1/GV2 of the d-spacings.
Top |
Next |
Prev
None.
Top |
Next |
Prev
No information supplied.
Top |
Next |
Prev
None.
Top |
Next |
Prev
1. Program text
REAL F(9), ACCU, GV1, GV2, 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, GV1, GV2, AA
READ (5,*) H, K, L
READ (5,*) HH, KK, LL
READ (5,*) JTYPE
CALL MAP_CRYSTAL_TEST1(ACCU, F, GV1, GV2, 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
3. Program results
0.03
Top |
Next |
Prev
Utility Subroutines:
MAP_UTIL_NORM
MAP_UTIL_TRANS
Top |
Next |
Prev
d-spacing, Miller index, angle, reciprocal
Top |
Next |
Prev
Download source code
Top |
Prev