We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase.
REFERENCES
1.
N. G.
Parsonage
and L. A. K.
Staveley
, Disorder in Crystals
(Clarendon
, Oxford
, 1978
).2.
J. N.
Sherwood
, The Plastically Crystalline State: Orientationally Disordered Crystals
(Wiley
, New York
, 1979
).3.
K. T.
Gillen
and J. E.
Griffiths
, Chem. Phys. Lett.
17
, 359
(1972
).4.
A.
Anderson
, B. H.
Torrie
, and W. S.
Tse
, Chem. Phys. Lett.
61
, 119
(1979
).5.
S.
Cohen
, R.
Powers
, and R.
Rudman
, Acta Crystallogr. B
35
, 1670
(1979
).6.
L.
Temleitner
and L.
Pusztai
, Phys. Rev. B
81
, 134101
(2010
).7.
E.
Llanta
and R.
Rey
, Chem. Phys. Lett.
340
, 173
(2001
).8.
L. C.
Pardo
, J. Ll.
Tamarit
, N.
Veglio
, F. J.
Bermejo
, and G. J.
Cuello
, Phys. Rev. B
76
, 134203
(2007
).9.
R.
Rey
, J. Chem. Phys.
131
, 064502
(2009
).10.
R.
Rey
, J. Phys. Chem. B
112
, 344
(2008
).11.
R.
Rey
, J. Chem. Phys.
129
, 224509
(2008
).12.
M.
Zuriaga
, L. C.
Pardo
, P.
Lunkenheimer
, J. Ll.
Tamarit
, N.
Veglio
, M.
Barrio
, F. J.
Bermejo
, and A.
Loidl
, Phys. Rev. Lett.
103
, 075701
(2009
).13.
M.
Zuriaga
, M.
Carignano
, and P.
Serra
, J. Chem. Phys.
135
, 044504
(2011
).14.
I. R.
McDonald
, D. G.
Bounds
, and M. L.
Klein
, Mol. Phys.
45
, 521
(1982
).15.
M. T.
Dove
, J. Phys. C
19
, 3325
(1986
).16.
I. G.
Tironi
, P.
Fontana
, and W. F.
Van Gunsteren
, Mol. Simul.
18
, 1
(1996
).17.
B. A.
Pettitt
and R. E.
Wasylishen
, Chem. Phys. Lett.
63
, 539
(1979
).18.
T.
Ohta
, O.
Yamamuro
, and T.
Matsuo
, J. Phys. Chem.
99
, 2403
(1995
).19.
O. S.
Binbrek
, S. E.
Lee-Dadswell
, B. H.
Torrie
, and B. M.
Powell
, Mol. Phys.
96
, 785
(1999
).20.
B.
Parat
, L. C.
Pardo
, M.
Barrio
, J. Ll.
Tamarit
, P.
Negrier
, J.
Salud
, D. O.
López
, and D.
Mondieig
, Chem. Mater.
17
, 3359
(2005
).21.
S.
Pothoczki
, L.
Temleitner
, and L.
Pusztai
, J. Chem. Phys.
132
, 164511
(2010
).22.
S.
Pothoczki
, L.
Temleitner
, and L.
Pusztai
, J. Chem. Phys.
134
, 044521
(2011
).23.
R.
Rey
, J. Chem. Phys.
126
, 164506
(2007
).24.
R.
Rey
, L. C.
Pardo
, E.
Llanta
, K.
Ando
, D. O.
López
, J. L.
Tamarit
, and M.
Barrio
, J. Chem. Phys.
112
, 7505
(2000
).25.
26.
R. C.
Miller
and C. P.
Smyth
, J. Chem. Phys.
24
, 814
(1956
).27.
M. W.
Evans
and G. J.
Evans
, Adv. Chem. Phys.
63
, 377
(1985
).28.
B. J.
Barclay
, D. B.
Jack
, J. C.
Polanyi
, and Y.
Zeiri
, J. Chem. Phys.
97
, 9458
(1992
).29.
A. H.
Li
, S. C.
Huang
, and S. D.
Chao
J. Chem. Phys.
132
, 024506
(2010
).30.
S.
Lee-Dadswell
, B.
Torrie
, O.
Binbrek
, and B. M.
Powell
, Physica B
241–243
, 459
(1997
).31.
D.
van der Spoel
, E.
Lindahl
, B.
Hess
, G.
Groenhof
, A. E.
Mark
, and H. J. C.
Berendsen
, J. Comput. Chem.
26
, 1701
(2005
).32.
B.
Hess
, C.
Kutzner
, D.
van der Spoel
, and E.
Lindahl
, J. Chem. Theory Comput.
4
, 435
(2008
).33.
S.
Pothoczki
, L.
Temleitner
and L.
Pusztai
, S.
Pothoczki
, A.
Ottochian
, M.
Rovira-Esteva
, L. C.
Pardo
, J. Ll.
Tamarit
, and G. J.
Cuello
, Phys. Rev. B
85
, 014202
(2012
).34.
K. T.
Gillen
, J. H.
Noggle
, and T. K.
Leipert
, Chem. Phys. Lett.
17
, 505
(1972
).35.
D. E.
O’Reilly
, E. M.
Peterson
, and C. E.
Scheie
, J. Chem. Phys.
60
, 1603
(1974
).36.
M.
More
, J.
Lefebvre
, and B.
Hennion
, J. Physique
45
, 303
(1984
).37.
38.
M.
Descamps
, J. Physique
45
, 587
(1984
).© 2012 American Institute of Physics.
2012
American Institute of Physics
You do not currently have access to this content.
