zengen: a tool for the generation of ordered...
TRANSCRIPT
J.-C. Crivello1, R. Souques1, N. Dupin2 and J.-M. Joubert1
1CMTR-ICMPE-CNRS, 2-8, rue Henri Dunant, 94320 Thiais, France. e-mail: [email protected] 2Calcul Thermodynamique, 3, rue de l'avenir, 63670 Orcet, France.
ZenGen: a tool for the generation
of ordered configurations
Introduction "ZenGen" is a script-tool which aims to automatically generate first principles input files of all the ordered configurations of a given crystal structure
generated by assigning each element to each crystal site. The heat of formation of every end-member can be easily used in the thermodynamic
modeling of the considered phase. "ZenGen" is a free and open source code, which could be downloaded on http://zengen.cnrs.fr
Intermetallics in the Compound Energy Formalism
Easy to import new
structures!
References
[1] W. Kohn. Nobel Lectures, Chemistry 1996-2000.
[2] G. Kresse & D. Joubert. Phys. Rev. B 59 (1999) 1758.
[3] B. Sundman & B.J. Ågren. J. Phys. Chem. Solids 42 (1981) 297.
[4] I. Ansara, N. Dupin & B. Sundman. Calphad 21 (1997) 535.
[5] I. Ansara, B. Burton, Q. Chen, M. Hillert, A. Fernandez, S.G.
Fries, H.L. Lukas, H.J. Seifert, & W.A. Oates. Calphad 24 (2000)
19.
[6] N. Dupin, S.G. Fries, J.-M. Joubert, B. Sundman, M. Sluiter, Y.
Kawazoe, A. Pasturel, Phil. Mag. 86 (2006) 1631.
[7] C. Berne, M. Sluiter, Y. Kawazoe, T. Hansen, A. Pasturel, Phys.
Rev. B 64 (2001) 144103.
[8] S. Farzadfar, M. Levesque, M. Phejar, and J.-M. Joubert,
Calphad. Calphad 33 (2009) 502.
[9] J.-C. Crivello & J.-M. Joubert. J. Phys.: Condens. Matter 22
(2010) 035402.
[10] M. Palumbo, S.G. Fries, T. Hammerschmidt, R. Drautz, T. Abe,
J.-C. Crivello, A. Breidi & J.-M. Joubert, submitted for publication in
Computational Materials Science
[11] J.-M. Joubert, M. Andasmas, J.-C. Crivello & P. Joubert. To be
published.
[12] J.-C. Crivello, A. Breidi, & J.-M. Joubert, Inorg. Chem. 52
(2013) 3674.
[13] A. Breidi, J.-C. Crivello, N. Dupin, R. Mathieu, K. Yaqoob & J.-
M. Joubert. To be published.
[14] K. Yaqoob, J.-C. Crivello, & J.-M. Joubert. Inorg Chem 51
(2012) 3071.
Re-hcp
Mo-bcc
which system ?
a system of n different elements,
example: The Mo-Re system, n=2
which phase ?
A
B
C
D
a structure with m inequivalent sites,
example: The c-phase, m=4.
Generation of
all ordered
configurations
ex: 24=16
Mo Mo Mo Mo Re Mo Mo Mo Mo Re Mo Mo Re Re Mo Mo Mo Mo Re Mo Mo Mo Mo Re Re Mo Re Mo Re Mo Mo Re Mo Re Re Mo Mo Re Mo Re Re Re Re Mo Re Re Mo Re Mo Mo Re Re Re Mo Re Re Mo Re Re Re Re Re Re Re
nm end-members DFT calculation modelling
Applications
Phase diagram, site occupancies …
VPS(r)
jPS(r)
Vréel(r)
j (r) r
rcut
ZenGen: automatisation of the procedure
input ? file generation DFT calculation summary
of results
TDB file building
FOR relaxation-step #i TO #i’
FOR compound #j TO #j’
execute VASP
1 configuration = 1 folder with :
•POTCAR file
•POSCAR file
•Total energy
•Cell parameters
•Internal parameters
•Magnetic moment
crystal data ?
example: the s-phase
D8b, P42/mnm (136) m=5 sites
need 1 + m files m, the number of sites
here, m=5
Gallery of results
Requirements • UNIX-LINUX operating system
• bash shell, perl, python
• VASP execution access
phases stability comparison G-100 K – Re-W-Zr systems – 4 phases
SQS
systematic
calculation
Re-Fe system
3 phases –
spin
Polarization
16 Re-X systems
– 2 phases (c,s),
i.e. 738
configurations
CEF: [3-5], BWA: [6-7], Mo-Re results [8-9]
2a
4f
8i1
8i2
8j a
b
c
ternary site occupancies 243
conf.
in s
DFT: [1], VASP [2]
Accurancy
and steps of
calculations
[10]
[11]-[O22]
[12]
[13]-[O85]
[14]
a
b
c