Many random substitutional solid solutions (alloys) will display a tendency to atomically order given the appropriate kinetic and thermodynamic conditions. Such order–disorder transitions will result in major crystallographic reconfigurations, where the atomic basis, symmetry, and periodicity of the alloy change dramatically. Consequently, phonon behavior in these alloys will vary greatly depending on the type and degree of ordering achieved. To investigate these phenomena, the role of the order–disorder transition on phononic transport properties of Lennard–Jones type binary alloys is explored via nonequilibrium molecular dynamics simulations. Particular attention is paid to regimes in which the alloy is only partially ordered. It is shown that by varying the degree of ordering, the thermal conductivity of a binary alloy of fixed composition can be tuned across an order of magnitude at 10% of the melt temperature, and by a factor of three at 40% of the melt temperature.

References

References
1.
Barrett
,
C. S.
, and
Massalski
,
T. B.
, 1966,
Structure of Metals
, 3rd ed.,
McGraw-Hill
,
New York
.
2.
Callister
,
W. D.
, and
Rethwisch
,
D. G.
, 2010,
Materials Science and Engineering: An Introduction
, 8th ed.,
John Wiley & Sons
,
Hoboken, NJ
.
3.
Sato
,
H.
, 1970, “
Order-Disorder Transformations
,”
Solid-State (Physical Chemistry: An Advanced Treatise, Vol. 10)
,
W.
Jost
, ed.,
Academic
,
New York
, Chap. 10.
4.
LeGoues
,
F. K.
,
Kesan
,
V. P.
,
Iyer
,
S. S.
,
Tersoff
,
J.
, and
Tromp
,
R.
, 1990, “
Surface-Stress-Induced Order in SiGe Alloy Films
,”
Phys. Rev. Lett.
,
64
(
17
), pp.
2038
2041
.
5.
LeGoues
,
F. K.
,
Kesan
,
V. P.
, and
Iyer
,
S. S.
, 1990, “
Long-Range Order in Thick, Unstrained Si0.5Ge0.5 Epitaxial Layers
,”
Phys. Rev. Lett.
,
64
(
1
), pp.
40
43
.
6.
Tsang
,
J. C.
,
Kesan
,
V. P.
,
Freeouf
,
J. L.
,
LeGoues
,
F. K.
, and
Iyer
,
S. S.
, 1992, “
Raman Spectroscopy of Long-Range Order in Epitaxial Si0.5Ge0.5 Alloys
,”
Phys. Rev. B
,
46
(
11
), pp.
6907
6914
.
7.
Jen
,
H. R.
,
Cao
,
D. S.
, and
Stringfellow
,
G. B.
, 1989, “
Long-Range [111] Ordering in GaAs1−xPx
,”
Appl. Phys. Lett.
,
54
(
19
), pp.
1890
1892
.
8.
Shahid
,
M. A.
,
Mahajan
,
S.
,
Laughlin
,
D. E.
, and
Cox
,
H. M.
, 1987, “
Atomic Ordering in Ga0.47In0.53As and GaxIn1−xAsyP1−y Alloy Semiconductors
,”
Phys. Rev. Lett.
,
58
(
24
), pp.
2567
2570
.
9.
Ho
,
C. Y.
,
Ackerman
,
M. W.
,
Wu
,
K. Y.
,
Havill
,
T. N.
,
Bogaard
,
R. H.
,
Matula
,
R. A.
,
Oh
,
S. G.
, and
James
,
H. M.
, 1983, “
Electrical Resistivity of Ten Selected Binary Alloy Systems
,”
J. Phys. Chem. Ref. Data
,
12
(
2
), pp.
183
322
.
10.
Fink
,
V.
,
Chevalier
,
E.
,
Pitts
,
O. J.
,
Dvorak
,
M. W.
,
Kavanagh
,
K. L.
,
Bolognesi
,
C. R.
,
Watkins
,
S. P.
,
Hummel
,
S.
, and
Moll
,
N.
, 2001, “
Anisotropic Resistivity Correlated With Atomic Ordering in p-Type GaAsSb
,”
Appl. Phys. Lett.
,
79
(
15
), pp.
2384
2386
.
11.
Suzuki
,
T.
,
Gomyo
,
A.
,
Iijima
,
S.
,
Kobayashi
,
K.
,
Kawata
,
S.
,
Hino
,
I.
, and
Yuasa
,
T.
, 1988, “
Band-Gap Energy Anomaly and Sublattice Ordering in GaInP and AlGaInP Grown by Metalorganic Vapor Phase Epitaxy
,”
Jpn. J. Appl. Phys.
,
27
, pp.
2098
2106
.
12.
Zunger
,
A.
, 1997, “
Spontaneous Atomic Ordering in Semiconductor Alloys: Causes, Carriers, and Consequences
,”
MRS Bull.
, pp.
20
26
.
13.
Christodoulides
,
J.
,
Farber
,
P.
,
Dannl
,
M.
,
Okumura
,
H.
,
Hadjipanaysi
,
G.
,
Skumryev
,
V.
,
Simopoulos
,
A.
, and
Weller
,
D.
, 2001, “
Magnetic, Structural and Microstructural Properties of FePt/M (M = C,BN) Granular Films
,”
IEEE Trans. Magn.
,
37
(
4
), pp.
1292
1294
.
14.
Cheong
,
H. M.
,
Mascarenhas
,
A.
,
Ernst
,
P.
, and
Geng
,
C.
, 1997, “
Effects of Spontaneous Ordering on Raman Spectra of GaInP2
,”
Phys. Rev. B
,
56
(
4
), pp.
1882
1887
.
15.
Ozoliņš
,
V.
, and
Zunger
,
A.
, 1998, “
First-Principles Theory of the Evolution of Vibrational Properties With Long-Range Order in GaInP2
,”
Phys. Rev. B
,
57
(
16
), pp.
R9404
R9407
.
16.
Fultz
,
B.
, 2010, “
Vibrational Thermodynamics of Materials
,”
Prog. Mater. Sci.
,
55
(
4
), pp.
247
352
.
17.
Duda
,
J. C.
,
English
,
T. S.
,
Jordan
,
D. A.
,
Norris
,
P. M.
, and
Soffa
,
W. A.
, 2011, “
Reducing Thermal Conductivity of Binary Alloys Below the Alloy Limit via Chemical Ordering
,”
J. Phys.: Condens. Matter
,
23
, p.
205401
.
18.
Lukes
,
J. R.
,
Li
,
D. Y.
,
Liang
,
X.-G.
, and
Tien
,
C.-L.
, 2000, “
Molecular Dynamics Study of Solid Thin-Film Thermal Conductivity
,”
ASME J. Heat Transfer
,
122
, pp.
536
543
.
19.
Abramson
,
A. R.
,
Tien
,
C.-L.
, and
Majumdar
,
A.
, 2002, “
Interface and Strain Effects on the Thermal Conductivity of Heterostructures: A Molecular Dynamics Study
,”
ASME J. Heat Transfer
,
124
(
5
), pp.
963
970
.
20.
McGaughey
,
A. J. H.
,
Hussein
,
M. I.
,
Landry
,
E. S.
,
Kaviany
,
M.
, and
Hulbert
,
G. M.
, 2006, “
Phonon Band Structure and Thermal Transport Correlation in a Layered Diatomic Crystal
,”
Phys. Rev. B
,
74
(
10
), p.
104304
.
21.
Landry
,
E. S.
,
Hussein
,
M. I.
, and
McGaughey
,
A. J. H.
, 2008, “
Complex Superlattice Unit Cell Designs for Reduced Thermal Conductivity
,”
Phys. Rev. B
,
77
(
18
), p.
184302
.
22.
Twu
,
C.-J.
, and
Ho
,
J.-R.
, 2003, “
Molecular-Dynamics Study of Energy Flow and the Kapitza Conductance Across an Interface With Imperfection Formed by Two Dielectric Thin Films
,”
Phys. Rev. B
,
67
, p.
205422
.
23.
Stevens
,
R. J.
,
Zhigilei
,
L. V.
, and
Norris
,
P. M.
, 2007, “
Effects of Temperature and Disorder on Thermal Boundary Conductance at Solid-Solid Interfaces: Nonequilibrium Molecular Dynamics Simulations
,”
Int. J. Heat Mass Transfer
,
50
, pp.
3977
3989
.
24.
Landry
,
E. S.
, and
McGaughey
,
A. J. H.
, 2009, “
Thermal Boundary Resistance Predictions From Molecular Dynamics Simulations and Theoretical Calculations
,”
Phys. Rev. B
,
80
(
16
), p.
165304
.
25.
Allen
,
M. P.
, and
Tildesley
,
D. J.
, 1990,
Computer Simulation of Liquids,
Clarendon
,
Oxford
.
26.
Berendsen
,
H. J. C.
,
Postma
,
J. P. M.
,
van Gunsteren
,
W. F.
,
DiNola
,
A.
, and
Haak
,
J. R.
, 1984, “
Molecular Dynamics With Coupling to an External Bath
,”
J. Chem. Phys.
,
81
(
8
), pp.
3684
3690
.
27.
Ivanov
,
D. S.
, and
Zhigilei
,
L. V.
, 2003, “
Combined Atomistic-Continuum Modeling of Short-Pulse Laser Melting and Disintegration
,”
Phys. Rev. B
,
68
, p.
064114
.
28.
Zhigilei
,
L. V.
,
Srivastava
,
D.
, and
Garrison
,
B. J.
, 1997, “
Vibrational Dynamics of the CH Stretching Mode of H-Terminated Diamond Surfaces
,”
Surf. Sci.
,
374
(
1–3
), pp.
333
344
.
29.
Chen
,
G.
, 2005,
Nanoscale Energy Transport and Conversion: A Parallel Treatment of Electrons, Molecules, Phonons, and Photons
,
Oxford University Press
,
New York
.
30.
Abeles
,
B.
, 1963, “
Lattice Thermal Conductivity of Disordered Semiconductor Alloys at High Temperatures
,”
Phys. Rev.
,
131
(
5
), pp.
1906
1911
.
31.
Cahill
,
D. G.
,
Watanabe
,
F.
,
Rockett
,
A.
, and
Vining
,
C. B.
, 2005, “
Thermal Conductivity of Epitaxial Layers of Dilute SiGe Alloys
,”
Phys. Rev. B
,
71
(
23
), p.
235202
.
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