The crystal structure of the Kob–Andersen mixture has been probed by genetic algorithm calculations. The stable structures of the system with different molar fractions of the components have been identified, and their stability at finite temperatures has been verified. It has been found that the structures of composition ABn, where n = 2, 3, or 4, can be formed in the system. Metastable structures with compositions AB0.4 and AB0.58 have also been identified. Molecular dynamics simulations of spontaneous crystallization from liquid have been performed.
REFERENCES
1.
V. K.
de Souza
and D. J.
Wales
, Phys. Rev. Lett.
96
, 057802
(2006
).2.
Y.-C.
Hu
, W.
Jin
, J.
Schroers
, M. D.
Shattuck
, and C. S.
O’Hern
, Phys. Rev. Mater.
6
, 075601
(2022
).3.
W.
Kob
and H. C.
Andersen
, Phys. Rev. Lett.
73
, 1376
(1994
).4.
W.
Kob
and H. C.
Andersen
, Phys. Rev. E
51
, 4626
(1995
).5.
W.
Kob
and H. C.
Andersen
, Phys. Rev. E
52
, 4134
(1995
).6.
7.
T. F.
Middleton
, J.
Hernandez-Rojas
, P. N.
Mortenson
, and D. J.
Wales
, Phys. Rev. B
64
, 184201
(2001
).8.
S.
Jungblut
and C.
Dellago
, J. Chem. Phys.
134
, 104501
(2011
).9.
L.
Filion
, M.
Marechal
, B.
van Oorschot
, D.
Pelt
, F.
Smallenburg
, and M.
Dijkstra
, Phys. Rev. Lett.
103
, 188302
(2009
).10.
J. R.
Fernández
and P.
Harrowell
, Phys. Rev. E
67
, 011403
(2003
).11.
J. R.
Fernández
and P.
Harrowell
, AIP Conf. Proc.
708
, 496
–502
(2004
).12.
J. R.
Fernández
and P.
Harrowell
, J. Chem. Phys.
120
, 9222
(2004
).13.
S.
Toxvaerd
, U. R.
Pedersen
, T. B.
Schrøder
, J. C.
Dyre
, and J. C.
Dyre
, J. Chem. Phys.
130
, 224501
(2009
).14.
U. R.
Pedersen
, T. B.
Schrøder
, and J. C.
Dyre
, Phys. Rev. Lett.
120
, 165501
(2018
).15.
M.
Amsler
and S.
Goedecker
, J. Chem. Phys.
133
, 224104
(2010
).16.
Z.
Chen
, W.
Qi
, and R. K.
Bowles
, J. Chem. Phys.
149
, 94502
(2018
).17.
Modern Methods of Crystal Structure Prediction
, edited by A. R.
Oganov
(Wiley
, Weinheim
, 2011
).18.
W.
Zhang
, A. R.
Oganov
, A. F.
Goncharov
et al, Science
342
, 1502
(2013
).19.
G.
Saleh
and A. R.
Oganov
, Phys. Chem. Chem. Phys.
18
, 2840
(2016
).20.
A. O.
Lyakhov
, A.
Oganov
, H. T.
Stokes
, and Q.
Zhu
, Comput. Phys. Commun.
184
, 1172
(2013
).21.
Q.
Wang
, A.
Oganov
, Q.
Zhu
, and X.-F.
Zhou
, Phys. Rev. Lett.
113
, 266101
(2014
).22.
X.
Liu
, H.
Niu
, and A. R.
Oganov
, “COPEX: Co-evolutionary crystal structure prediction algorithm for complex systems
,” npj Comput. Mater.
7
, 199
(2021
).23.
H. T.
Stokes
, D. M.
Hatch
, B. J.
Campbell
, H. T.
Stokes
, and D. M.
Hatch
, “FINDSYM: Program for identifying the space group symmetry of a crystal
,” J. Appl. Crystallogr.
38
, 237
–238
(2005
), ISOTROPY Software Suite, iso.byu.edu.24.
P. J.
Steinhardt
, D. R.
Nelson
, and M.
Ronchetti
, Phys. Rev. B
28
, 784
(1983
).25.
S.
Plimpton
, J. Comput. Phys.
117
, 1
(1995
).26.
A.
Jain
, S. P.
Ong
, G.
Hautier
, W.
Chen
et al, “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
,” APL Mater.
1
, 011002
(2013
).27.
S.
De
, A. P.
Bartók
, G.
Csányi
, and M.
Ceriotti
, Phys. Chem. Chem. Phys.
18
, 13754
(2016
).28.
M. O. J.
Jager
, E. V.
Morooka
, F. F.
Canova
, L.
Himanen
, and A. S.
Foster
, npj Comput. Mater.
4
, 37
(2018
).29.
A. P.
Bartók
, R.
Kondor
, and G.
Csanyi
, Phys. Rev. B
87
, 184115
(2013
).30.
M. J.
Willatt
, F.
Musil
, and M.
Ceriotti
, Phys. Chem. Chem. Phys.
20
, 29661
(2018
).© 2024 Author(s). Published under an exclusive license by AIP Publishing.
2024
Author(s)
You do not currently have access to this content.
