The dimer method is a minimum mode following algorithm for finding saddle points on a potential energy surface of atomic systems. Here, the dimer method is extended to include the cell degrees of freedom for periodic solid-state systems. Using this method, reaction pathways of solid-solid phase transitions can be determined without having to specify the final state structure or reaction mechanism. Example calculations include concerted phase transitions between CdSe polymorphs and a nucleation and growth mechanism for the A15 to BCC transition in Mo.
REFERENCES
1.
C.
Wert
and C.
Zener
, Phys. Rev.
76
, 1169
(1949
).2.
G. H.
Vineyard
, J. Phys. Chem. Solids
3
, 121
(1957
).3.
G.
Henkelman
and H.
Jónsson
, J. Chem. Phys.
111
, 7010
(1999
).4.
R. A.
Olsen
, G. J.
Kroes
, G.
Henkelman
, A.
Arnaldsson
, and H.
Jónsson
, J. Chem. Phys.
121
, 9776
(2004
).5.
G.
Henkelman
, B. P.
Uberuaga
, and H.
Jónsson
, J. Chem. Phys.
113
, 9901
(2000
).6.
G.
Henkelman
and H.
Jónsson
, J. Chem. Phys.
113
, 9978
(2000
).7.
L.
Xu
and G.
Henkelman
, J. Chem. Phys.
129
, 114104
(2008
).8.
A. B.
Bortz
, M. H.
Kalos
, and J. L.
Lebowitz
, J. Comput. Phys.
17
, 10
(1975
).9.
D. T.
Gillespie
, J. Comput. Phys.
22
, 403
(1976
).10.
A.
Heyden
, A. T.
Bell
, and F. J.
Keil
, J. Chem. Phys.
123
, 224101
(2005
).11.
J.
Kästner
and P.
Sherwood
, J. Chem. Phys.
128
, 014106
(2008
).12.
D.
Sheppard
, P.
Xiao
, W.
Chemelewski
, D. D.
Johnson
, and G.
Henkelman
, J. Chem. Phys.
136
, 074103
(2012
).13.
K. J.
Caspersen
and E. A.
Carter
, Proc. Natl. Acad. Sci. U.S.A.
102
, 6738
(2005
).14.
R. A.
Horn
and C. R.
Johnson
, Matrix Analysis
(Cambridge University Press
, Cambridge
, 1985
).15.
L. J.
Munro
and D. J.
Wales
, Phys. Rev. B
59
, 3969
(1999
).16.
W.
E
and X.
Zhou
, Nonlinearity
24
, 1831
(2011
).17.
See https://wiki.fysik.dtu.dk/ase/ for information about the ASE project.
18.
See http://theory.cm.utexas.edu/henkelman/code/ to obtain the TSASE code.
19.
G.
Henkelman
and H.
Jónsson
, J. Chem. Phys.
115
, 9657
(2001
).20.
S. T.
Chill
, M.
Welborn
, R.
Terrell
, L.
Zhang
, J.-C.
Berthet
, A.
Pedersen
, H.
Jónsson
, and G.
Henkelman
, “EON: Software for long time simulations of atomic scale systems
,” Model. Simul. Mater. Sci. Eng. (in press).21.
O. M.
Becker
and M.
Karplus
, J. Chem. Phys.
106
, 1495
(1997
).22.
E.
Rabani
, J. Chem. Phys.
116
, 258
(2002
).23.
W.
Kohn
, A. D.
Becke
, and R. G.
Parr
, J. Phys. Chem.
100
, 12974
(1996
).24.
G.
Kresse
and J.
Furthmüller
, Comput. Mater. Sci.
6
, 15
(1996
).25.
G.
Kresse
and J.
Furthmüller
, Phys. Rev. B
54
, 11169
(1996
).26.
J. P.
Perdew
, in Electronic Structure of Solids
, edited by P.
Ziesche
and H.
Eschrig
(Akademie Verlag
, Berlin
, 1991
), pp. 11
–20
.27.
P. E.
Blöchl
, Phys. Rev. B
50
, 17953
(1994
).28.
G.
Kresse
and D.
Joubert
, Phys. Rev. B
59
, 1758
(1999
).29.
M.
Jansen
, Angew. Chem. Int. Ed.
41
, 3746
(2002
).30.
M.
Grünwald
, K.
Lutker
, A. P.
Alivisatos
, E.
Rabani
, and P. L.
Geissler
, Nano Lett.
13
, 1367
(2013
).31.
P.
Xiao
and G.
Henkelman
, J. Chem. Phys.
137
, 101101
(2012
).32.
C. M. F.
Rae
and R. C.
Reed
, Acta Mater.
49
, 4113
(2001
).33.
C.
Berne
, A.
Pasturel
, M.
Sluiter
, and B.
Vinet
, Phys. Rev. Lett.
83
, 1621
(1999
).34.
B.
Seiser
, T.
Hammerschmidt
, A. N.
Kolmogorov
, R.
Drautz
, and D. G.
Pettifor
, Phys. Rev. B
83
, 224116
(2011
).35.
X. W.
Zhou
, H. N. G.
Wadley
, R. A.
Johnson
, D. J.
Larson
, N.
Tabat
, A.
Cerezo
, A. K.
Petford-Long
, G. D. W.
Smith
, P. H.
Clifton
, R. L.
Martens
et al., Acta. Mater.
49
, 4005
(2001
).© 2014 AIP Publishing LLC.
2014
AIP Publishing LLC
You do not currently have access to this content.
