Teaching thermodynamics with Thermo-Calc and VASP: a...

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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