The low-temperature phase diagram of bulk Co-Pt is studied with a high-throughput ab-initio method. Global, hcp-, and fcc-restricted convex hulls are constructed to evaluate stable and metastable phases. It is found that fcc-L10 is energetically degenerate with hcp-B19. Both structures are unstable with respect to phase decomposition into hcp-D019↔fcc-β2 at low temperature. Furthermore, L10 is an adaptive structure on the fcc-restricted convex hull which relates to the low energies of antiphase boundaries. Fcc-L12 is energetically degenerate with fcc-D023 for both Co3Pt and CoPt3. L12-Co3Pt and L10-CoPt belong to the fcc-restricted convex hull. They might stabilize above the Co hcp/fcc transition and remain kinetically frozen below. L12-CoPt3 is energetically well above the convex hull. Its experimental observation may result from yet unexplained finite-temperature effects.

1.
S.
Sun
,
C. B.
Murray
,
D.
Weller
,
L.
Folks
, and
A.
Moser
,
Science
287
,
1989
(
2000
).
2.
H.
Zeng
,
J.
Li
,
J. P.
Liu
,
Z. L.
Wang
, and
S.
Sun
,
Nature
420
,
395
(
2002
).
3.
Y. K.
Takahashi
,
T.
Ohkubo
,
M.
Ohnuma
, and
K.
Hono
,
J. Appl. Phys.
93
,
7166
(
2003
).
4.
L.
Castaldi
,
K.
Giannakopoulos
,
A.
Travlos
,
D.
Niarchos
,
S.
Boukari
, and
E.
Beaurepaire
,
J. Magn. Magn. Mater.
290–291
,
544
(
2005
).
5.
A.
Hannour
,
L.
Bardotti
,
B.
Prèvel
,
E.
Bernstein
,
P.
Mèlinon
,
A.
Perez
,
J.
Gierak
,
E.
Bourhis
, and
D.
Mailly
,
Surf. Sci.
594
,
1
(
2005
).
6.
M.
Mizuno
,
Y.
Sasaki
,
M.
Inoue
,
C. N.
Chinnasamy
,
B.
Jeyadevan
,
D.
Hasegawa
,
T.
Ogawa
,
M.
Takahashi
,
K.
Tohji
,
K.
Sato
, and
S.
Hisano
,
J. Appl. Phys.
97
,
10J301
(
2005
).
7.
R. V.
Chepulskii
,
J.
Velev
, and
W. H.
Butler
,
J. Appl. Phys.
97
,
10J311
(
2005
).
8.
R. V.
Chepulskii
and
W. H.
Butler
,
Phys. Rev. B
72
,
134205
(
2005
).
9.
R. V.
Chepulskii
,
W. H.
Butler
,
A.
van de Walle
, and
S.
Curtarolo
,
Scr. Mater.
62
,
179
(
2010
).
10.
B.
Yang
,
M.
Asta
,
O.
Mryasov
,
T.
Klemmer
, and
R.
Chantrell
,
Scr. Mater.
53
,
417
(
2005
).
11.
C. B.
Rong
,
D.
Li
,
V.
Nandwana
,
N.
Poudyal
,
Y.
Ding
,
Z. L.
Wang
,
H.
Zeng
, and
J. P.
Liu
,
Adv. Mater.
18
,
2984
(
2006
).
12.
S.
Kang
,
S.
Shi
,
Z.
Jia
,
G. B.
Thompson
,
D. E.
Nikles
,
J. W.
Harrell
,
D.
Li
,
N.
Poudyal
,
V.
Nandwana
, and
J. P.
Liu
,
J. Appl. Phys.
101
,
09J113
(
2007
).
13.
M.
Müller
and
K.
Albe
,
Phys. Rev. B
72
,
094203
(
2005
).
14.
J. H.
Kim
,
J.
Kim
,
N.
Oh
,
Y.-H.
Kim
,
C. K.
Kim
,
C. S.
Yoon
, and
S.
Jin
,
Appl. Phys. Lett.
90
,
023117
(
2007
).
15.
G.
Rossi
,
R.
Ferrando
, and
C.
Mottet
,
Faraday Discuss.
138
,
193
(
2008
).
16.
F.
Tournus
,
A.
Tamion
,
N.
Blanc
,
A.
Hannour
,
L.
Bardotti
,
B.
Prével
,
P.
Ohresser
,
E.
Bonet
,
T.
Epicier
, and
V.
Dupuis
,
Phys. Rev. B
77
,
144411
(
2008
).
17.
R.
Ferrando
,
J.
Jellinek
, and
R. L.
Johnston
,
Chem. Rev.
108
,
845
(
2008
).
18.
D.
Alloyeau
,
C.
Ricolleau
,
C.
Mottet
,
T.
Oikawa
,
C.
Langlois
,
Y.
Le Bouar
,
N.
Braidy
, and
A.
Loiseau
,
Nature Mater.
8
,
940
(
2009
).
19.
Z.
Lu
,
R. V.
Chepulskii
, and
W. H.
Butler
,
Phys. Rev. B
81
,
094437
(
2010
).
20.
A.
Alam
,
B.
Kraczek
, and
D. D.
Johnson
,
Phys. Rev. B
82
,
024435
(
2010
).
21.
H.
Yasuda
and
H.
Mori
,
J. Cryst. Growth
237–239
,
234
(
2002
).
22.
S.
Curtarolo
,
N.
Awasthi
,
W.
Setyawan
,
A.
Jiang
,
K.
Bolton
,
T.
Tokune
, and
A. R.
Harutyunyan
,
Phys. Rev. B
78
,
054105
(
2008
).
23.
R. V.
Chepulskii
and
S.
Curtarolo
,
ACS Nano
5
,
247
(
2011
).
24.
Binary Alloy Phase Diagrams
, edited by
T. B.
Massalski
,
H.
Okamoto
,
P. R.
Subramanian
, and
L.
Kacprzak
(
American Society for Metals
,
Materials Park, OH
,
1990
).
25.
P.
Villars
,
M.
Berndt
,
K.
Brandenburg
,
K.
Cenzual
,
J.
Daams
,
F.
Hulliger
,
T.
Massalski
,
H.
Okamoto
,
K.
Osaki
,
A.
Prince
,
H.
Putz
, and
S.
Iwata
,
J. Alloys Compd.
367
,
293
(
2004
).
26.
S. V.
Barabash
,
R. V.
Chepulskii
,
V.
Blum
, and
A.
Zunger
,
Phys. Rev. B
80
,
220201
(
2009
).
27.
J. B.
Newkirk
,
R.
Smoluchowski
,
A. H.
Geisler
, and
D. L.
Martin
,
J. Appl. Phys.
22
,
290
(
1951
).
28.
A. H.
Geisler
and
D. L.
Martin
,
J. Appl. Phys.
23
,
375
(
1952
).
29.
H.
Berg
and
J. B.
Cohen
,
Metall. Trans.
3
,
1797
(
1972
).
30.
C.
Leroux
,
M. C.
Cadeville
,
V.
Pierron-Bohnes
,
G.
Inden
, and
F.
Hinz
,
J. Phys. F: Met. Phys.
18
,
2033
(
1988
).
31.
C.
Leroux
,
A.
Loiseau
,
D.
Broddin
, and
G.
Vantendeloo
,
Philos. Mag. B
64
,
57
(
1991
).
32.
H.
Okamoto
,
J. Phase Equilib.
22
,
591
(
2001
).
33.
S.
Curtarolo
,
D.
Morgan
, and
G.
Ceder
,
CALPHAD: Comput. Coupling Phase Diagrams Thermochem.
29
,
163
(
2005
).
34.
O.
Levy
,
G. L. W.
Hart
, and
S.
Curtarolo
,
J. Am. Chem. Soc.
132
,
4830
(
2010
).
35.
O.
Levy
,
G. L. W.
Hart
, and
S.
Curtarolo
,
Phys. Rev. B
81
,
174106
(
2010
).
36.
W.
Setyawan
and
S.
Curtarolo
,
Comput. Mater. Sci.
49
,
299
(
2010
).
37.
W.
Setyawan
,
R. M.
Gaume
,
S.
Lam
,
R. S.
Feigelson
, and
S.
Curtarolo
,
ACS Comb. Sci.
13
,
382
(
2011
).
38.
V.
Bugaev
and
R.
Chepulskii
,
Phys. Status Solidi B
192
,
9
(
1995
).
39.
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
77
,
3865
(
1996
).
40.
P. E.
Blöchl
,
Phys. Rev. B
50
,
17953
(
1994
).
41.
G.
Kresse
and
J.
Furthmuller
,
Comput. Mater. Sci.
6
,
15
(
1996
).
42.
A.-C.
Sun
,
F.-T.
Yuan
,
J.-H.
Hsu
, and
H.
Lee
,
Scr. Mater.
61
,
713
(
2009
).
43.
V.
Ozoliņš
,
C.
Wolverton
, and
A.
Zunger
,
Phys. Rev. B
57
,
6427
(
1998
).
44.
M.
Sanati
,
L. G.
Wang
, and
A.
Zunger
,
Phys. Rev. Lett.
90
,
045502
(
2003
).
45.
R.
Drautz
,
A.
Díaz-Ortiz
,
M.
Fähnle
, and
H.
Dosch
,
Phys. Rev. Lett.
93
,
067202
(
2004
).
46.
A. N.
Kolmogorov
and
S.
Curtarolo
,
Phys. Rev. B
74
,
224507
(
2006
).
47.
N. A.
Zarkevich
,
T. L.
Tan
,
L.-L.
Wang
, and
D. D.
Johnson
,
Phys. Rev. B
77
,
144208
(
2008
).
48.
K. J.
Kurzydlowski
,
Bull. Pol. Acad. Sci: Tech. Sci.
58
,
217
(
2010
).
49.
S.
Curtarolo
,
W.
Setyawan
,
R. H.
Taylor
,
S.
Wang
,
J.
Xue
,
K.
Yang
,
G. L. W.
Hart
,
S.
Sanvito
,
M.
Buongiorno Nardelli
,
N.
Mingo
, and
O.
Levy
, “AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations,” Comput. Mater. Sci. (submitted).
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