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Teaching thermodynamics with Thermo-Calc and
VASP: a report of our experience in the Master Science
and Simulation in ICAMS
Suzana G. Fries, Jörg Koßmann
SKTS and AMS
ICAMS - RUB,
Universitätsstr. 150,
44801 Bochum
and
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MSS students
2013,
2014,
2015
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The CALPHAD METHOD
ASSIGNMENT 1
Phase diagrams and crystalstructure
File name: A1NAME.pdf
To be send this week
2013
Selected Systems
Fe-Cr, Al-Cu, Fe-Ti, Ni-Ti, Al-Cr, Fe-C (stable and metastable), Ni-Si, Al-Ti, Cr-Ti
Some selected phases
1- Calculate your selected phase diagram using the PBIN database.
a) Give the literature reference
b) Identify the phases
c) Select on temperature and calculate the Gibbs energies for all phases
2- Characterise the crystal structure (Pearson Database can be used).
a) List all the crystal structures found in your selected system
b) Select one phase and give
b1 lattice parameter
b2 wyckoffs position, pearson symbol, space group, prototype, Struktur bericht
b3 unit cell (atoms positions)
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Binary:Al-Cu
Phase : Al2Cu
Crystal Structure : C16
Selected by Shashank Ramesh Babu
Multiplicity 4 Multiplicity 8
Only 2 positions here
Only 4 positions here
How to generate the missing positions?
http://www.cryst.ehu.es/
(continue)
Recipe to generate the missing coordinates
Comment: x is not known.
It must be determined each
case. Experimentally,
X=0.1581 (which T?) for Al2Cu
This can be used as starting value
and be optimised by
VASP at zero K
Recipe to generate the missing coordinates
(add his coordinates to the ones poined by the arrows)
Comment: x is not known.
It must be determined each
case. Experimentally,
X=0.1581 (which T?) for Al2Cu
This can be used as starting value
and be optimised by
VASP at zero K
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