We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the entropy projected on individual atoms. When combined with local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures.

1.
P. R.
ten Wolde
and
D.
Frenkel
,
Phys. Chem. Chem. Phys.
1
,
2191
(
1999
).
2.
F.
Giberti
,
M.
Salvalaglio
,
M.
Mazzotti
, and
M.
Parrinello
,
Chem. Eng. Sci.
121
,
51
(
2015
).
3.
P. R.
ten Wolde
,
M. J.
Ruiz-Montero
, and
D.
Frenkel
,
Phys. Rev. Lett.
75
,
2714
(
1995
).
4.
W.
Lechner
,
C.
Dellago
, and
P. G.
Bolhuis
,
Phys. Rev. Lett.
106
,
085701
(
2011
).
5.
M. A.
Meyers
,
A.
Mishra
, and
D. J.
Benson
,
Prog. Mater. Sci.
51
,
427
(
2006
).
6.
J. D.
Honeycutt
and
H. C.
Andersen
,
J. Phys. Chem.
91
,
4950
(
1987
).
7.
A.
Stukowski
,
Modell. Simul. Mater. Sci. Eng.
20
,
045021
(
2012
).
8.
W.
Lechner
and
C.
Dellago
,
J. Chem. Phys.
129
,
114707
(
2008
).
9.
P.
Steinhardt
,
D.
Nelson
, and
M.
Ronchetti
,
Phys. Rev. B
28
,
784
(
1983
).
10.
A.
Laio
and
M.
Parrinello
,
Proc. Natl. Acad. Sci. U. S. A.
99
,
12562
(
2002
).
11.
A.
Barducci
,
G.
Bussi
, and
M.
Parrinello
,
Phys. Rev. Lett.
100
,
020603
(
2008
).
12.
P. M.
Piaggi
,
O.
Valsson
, and
M.
Parrinello
,
Phys. Rev. Lett.
119
,
015701
(
2017
).
13.
H. S.
Green
,
The Molecular Theory of Fluids
(
North-Holland Publishing Company
,
Amsterdam
,
1952
).
14.
R.
Nettleton
and
M.
Green
,
J. Chem. Phys.
29
,
1365
(
1958
).
15.
A.
Baranyai
and
D. J.
Evans
,
Phys. Rev. A
40
,
3817
(
1989
).
16.
D. C.
Wallace
,
J. Chem. Phys.
87
,
2282
(
1987
).
17.
D. C.
Wallace
,
Int. J. Quantum Chem.
52
,
425
(
1994
).
18.
B. B.
Laird
and
A.
Haymet
,
Phys. Rev. A
45
,
5680
(
1992
).
19.
J.
Hernando
,
Mol. Phys.
69
,
319
(
1990
).
20.
S.
Prestipino
and
P. V.
Giaquinta
,
J. Stat. Mech.: Theory Exp.
2004
,
P09008
.
21.
T.
Morita
and
K.
Hiroike
,
Prog. Theor. Phys.
25
,
537
(
1961
).
22.
R.
Kikuchi
,
Phys. Rev.
81
,
988
(
1951
).
23.
J.-P.
Hansen
and
L.
Verlet
,
Phys. Rev.
184
,
151
(
1969
).
24.
D.
Frenkel
and
B.
Smit
,
Understanding Molecular Simulation: From Algorithms to Applications
(
Academic Press
,
2001
), Vol. 1.
25.
M.
Leocmach
,
J.
Russo
, and
H.
Tanaka
,
J. Chem. Phys.
138
,
12A536
(
2013
).
26.
S.
Wilson
,
K.
Gunawardana
, and
M.
Mendelev
,
J. Chem. Phys.
142
,
134705
(
2015
).
27.
J. B.
Sturgeon
and
B. B.
Laird
,
Phys. Rev. B
62
,
14720
(
2000
).
28.
G. A.
Tribello
,
M.
Bonomi
,
D.
Branduardi
,
C.
Camilloni
, and
G.
Bussi
,
Comput. Phys. Commun.
185
,
604
(
2014
).
29.
A.
Stukowski
,
Modell. Simul. Mater. Sci. Eng.
18
,
015012
(
2009
).
30.
M.
Mendelev
,
M.
Kramer
,
C. A.
Becker
, and
M.
Asta
,
Philos. Mag.
88
,
1723
(
2008
).
31.
S.
Plimpton
,
J. Comput. Phys.
117
,
1
(
1995
).
32.
M.
Parrinello
and
A.
Rahman
,
J. Appl. Phys.
52
,
7182
(
1981
).
33.
G.
Bussi
,
D.
Donadio
, and
M.
Parrinello
,
J. Chem. Phys.
126
,
014101
(
2007
).
34.
P.
Piaggi
,
E.
Bringa
,
R.
Pasianot
,
N.
Gordillo
,
M.
Panizo-Laiz
,
J.
del Río
,
C. G.
de Castro
, and
R.
Gonzalez-Arrabal
,
J. Nucl. Mater.
458
,
233
(
2015
).
35.
M. S.
Daw
and
M. I.
Baskes
,
Phys. Rev. B
29
,
6443
(
1984
).
36.
M.
Finnis
and
J.
Sinclair
,
Philos. Mag. A
50
,
45
(
1984
).
You do not currently have access to this content.