The analysis of extensive density functional/molecular dynamics simulations (over 500 atoms, up to 100 ps) of liquid bismuth at four temperatures between 573 K and 1023 K has provided details of the dynamical structure factors, the dispersion of longitudinal and transverse collective modes, and related properties (power spectrum, viscosity, and sound velocity). Agreement with available inelastic x-ray and neutron scattering data and with previous simulations is generally very good. The results show that density functional/molecular dynamics simulations can give dynamical information of good quality without the use of fitting functions, even at long wavelengths.
REFERENCES
1.
V. M.
Giordano
and G.
Monaco
, Phys. Rev. B
79
, 020201
(2009
).2.
S.
Hosokawa
, M.
Inui
, Y.
Kajihara
, K.
Matsuda
, T.
Ichitsubo
, W.-C.
Pilgrim
, H.
Sinn
, L. E.
González
, D. J.
González
, S.
Tsutsui
, and A. Q. R.
Baron
, Phys. Rev. Lett.
102
, 105502
(2009
).3.
S.
Hosokawa
, S.
Munejiri
, M.
Inui
, Y.
Kajihara
, W.-C.
Pilgrim
, Y.
Ohmasa
, S.
Tsutsui
, A. Q. R.
Baron
, F.
Shimojo
, and K.
Hoshino
, J. Phys.: Condens. Matter
25
, 112101
(2013
).4.
S.
Hosokawa
, M.
Inui
, Y.
Kajihara
, S.
Tsutsui
, and A. Q. R.
Baron
, J. Phys.: Condens. Matter
27
, 194104
(2015
).5.
M.
Zanatta
, F.
Sacchetti
, E.
Guarini
, A.
Orecchini
, A.
Paciaroni
, L.
Sani
, and C.
Petrillo
, Phys. Rev. Lett.
114
, 187801
(2015
).6.
R. O.
Jones
, Rev. Mod. Phys.
87
, 897
(2015
).7.
A.
Delisle
, D. J.
González
, and M. J.
Stott
, Phys. Rev. B
73
, 064202
(2006
).8.
N.
Jakse
and A.
Pasturel
, Phys. Rev. B
79
, 144206
(2009
).9.
L. E.
González
and D. J.
González
, Phys. Rev. B
77
, 064202
(2008
).10.
S.
Şengül
, D. J.
González
, and L. E.
González
, J. Phys.: Condens. Matter
21
, 115106
(2009
).11.
J.
Souto
, M. M. G.
Alemany
, L. J.
Gallego
, L. E.
González
, and D. J.
González
, Phys. Rev. B
81
, 134201
(2010
).12.
M.
Inui
, Y.
Kajihara
, S.
Munejiri
, S.
Hosokawa
, A.
Chiba
, K.
Ohara
, S.
Tsutsui
, and A. Q. R.
Baron
, Phys. Rev. B
92
, 054206
(2015
).13.
S.
Munejiri
, F.
Shimojo
, and K.
Hoshino
, Phys. Rev. B
86
, 104202
(2012
).14.
R. M.
Khusnutdinoff
and A. V.
Mokshin
, JETP Lett.
100
, 39
(2014
).15.
N.
Jakse
and A.
Pasturel
, Sci. Rep.
3
, 3135
(2013
).16.
F.
Hummel
, G.
Kresse
, J. C.
Dyre
, and U. R.
Pedersen
, Phys. Rev. B
92
, 174116
(2015
).17.
M.
Marqués
, L. E.
González
, and D. J.
González
, Phys. Rev. B
92
, 134203
(2015
).18.
H.
Jones
, Proc. R. Soc., London, Sect. A
147
, 396
(1934
).19.
R. E.
Peierls
, Quantum Theory of Solids
(Oxford University Press
, Oxford
, 1955
), pp. 108
–114
.20.
M.
Mayo
, E.
Yahel
, Y.
Greenberg
, and G.
Makov
, J. Phys.: Condens. Matter
25
, 505102
(2013
).21.
Y.
Greenberg
, E.
Yahel
, E. N.
Caspi
, C.
Benmore
, B.
Beuneu
, M. P.
Dariel
, and G.
Makov
, Europhys. Lett.
86
, 36004
(2009
).22.
U.
Dahlborg
and L. G.
Olsson
, J. Phys. F: Met. Phys.
13
, 555
(1983
).23.
L.
Sani
, L. E.
Bove
, C.
Petrillo
, and F.
Sacchetti
, J. Non-Cryst. Solids
353
, 3139
(2007
).24.
K.
Shibata
, S.
Hoshino
, and H.
Fujishita
, J. Phys. Soc. Jpn.
53
, 899
(1984
).25.
J.
Akola
, N.
Atodiresei
, J.
Kalikka
, J.
Larrucea
, and R. O.
Jones
, J. Chem. Phys.
141
, 194503
(2014
).26.
CPMD V3.17 © IBM Corp 1990-2013, © MPI für Festkörperforschung Stuttgart, 1997-2001.
27.
N.
Troullier
and J. L.
Martins
, Phys. Rev. B
43
, 1993
(1991
).28.
S. G.
Louie
, S.
Froyen
, and M. L.
Cohen
, Phys. Rev. B
26
, 1738
(1982
).29.
J. P.
Perdew
, A.
Ruzsinszky
, G. I.
Csonka
, O. A.
Vydrov
, G. E.
Scuseria
, L. A.
Constantin
, X.
Zhou
, and K.
Burke
, Phys. Rev. Lett.
100
, 136406
(2008
).30.
M. J.
Assael
, A. E.
Kalyva
, K. D.
Antoniadis
, R. M.
Banish
, I.
Egry
, J. T.
Wu
, E.
Kaschnitz
, and W. A.
Wakeham
, High Temp.-High Pressures
41
, 161
(2012
).31.
J.
Kalikka
, J.
Akola
, and R. O.
Jones
, Phys. Rev. B
90
, 184109
(2014
).32.
T. H.
Lee
and S. R.
Elliott
, Phys. Rev. B
84
, 094124
(2011
).33.
S.
Kohara
, private communication (2014).34.
S.
Nosé
, J. Chem. Phys.
81
, 511
(1984
);W. G.
Hoover
, Phys. Rev. A
31
, 1695
(1985
).35.
S.-T.
Lin
, M.
Blanco
, and W. A.
Goddard
, J. Chem. Phys.
119
, 11792
(2003
).36.
M. P.
Desjarlais
, Phys. Rev. E
88
, 062145
(2013
).37.
P. H.
Berens
, D. H. J.
Mackay
, G. M.
White
, and K. R.
Wilson
, J. Chem. Phys.
79
, 2375
(1983
).38.
F. J.
Harris
, Proc. IEEE
66
, 51
(1978
).39.
J.-P.
Hansen
and I. R.
McDonald
, Theory of Simple Liquids
, 4th ed. (Academic Press
, Oxford
, 2013
).40.
T.
Gaskell
and S.
Miller
, J. Phys. C: Solid State Phys.
11
, 4839
(1978
).41.
B. J.
Palmer
, Phys. Rev. E
49
, 359
(1994
).42.
B.
Hess
, J. Chem. Phys.
116
, 209
(2002
).43.
U.
Balucani
, J. P.
Brodholt
, P.
Jedlovszky
, and R.
Vallauri
, Phys. Rev. E
62
, 2971
(2000
).44.
W. E.
Alley
and B. J.
Alder
, Phys. Rev. A
27
, 3158
(1983
).45.
A.
Einstein
, Ann. Phys. (Leipzig)
322
, 549
(1905
).46.
U.
Balucani
, R.
Vallauri
, and T.
Gaskell
, Phys. Rev. A
35
, 4263
(1987
).47.
N.
Jakse
, J. F.
Wax
, and A.
Pasturel
, J. Chem. Phys.
126
, 234508
(2007
).48.
H. R.
Schober
and H. L.
Peng
, Phys. Rev. E
93
, 052607
(2016
).49.
N.
Jakse
and A.
Pasturel
, J. Chem. Phys.
144
, 244502
(2016
).50.
J. L.
Yarnell
, J. L.
Warren
, R. G.
Wenzel
, and S. H.
König
, IBM J. Res. Dev.
8
, 234
(1964
).51.
M.
Inui
, private communication (2016).52.
O. J.
Kleppa
, J. Chem. Phys.
18
, 1331
(1950
).53.
S.
Blairs
, Phys. Chem. Liq.
45
, 399
(2007
).54.
S.
Mudry
, Y.
Plevachuk
, V.
Sklyarchuk
, and A.
Yakymovych
, J. Non-Cryst. Solids
354
, 4415
(2008
).© 2016 Author(s).
2016
Author(s)
You do not currently have access to this content.