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Accepted/InPress
Journal Publications
2016
W.L. Ong, E. S. O'Brien, P. S. M. Dougherty,
D. W. Paley, C. F. Higgs III, A. J. H.
McGaughey, J. A. Malen, and X. Roy "Orientational order
controls crystalline and amorphous thermal
transport in superatomic crystals." Nature
Materials (2016), DOI:
10.1038/NMAT4739.
H. Babaei, A. J. H. McGaughey, and C. E.
Wilmer, "Effect of pore size and
shape on the thermal conductivity of
metalorganic frameworks." Chemical
Science (2016), DOI:
10.1039/c6sc03704f.
R. Comin, M. K. Crawford, A. H. Said, N.
Herron, W. E. Guise, X. Wang, P. S. Whitfield,
A. Jain, X. Gong, A. J. H. McGaughey, and E.
H. Sargent, "Lattice dynamics and the
nature of structural transitions in
organolead halide perovskites." Physical
Review B 94 (2016)
094301.
J. A. SierraSuarez, S. Majumdar, A. J. H.
McGaughey, J. A. Malen, and C. F. Higgs III, "Morse potentialbased
model for contacting composite rough
surfaces: Application to selfassembled
monolayer junctions." Journal
of Applied Physics 119 (2016)
145306.
A. Jain and A. J. H. McGaughey, "Thermal transport by
phonons and electrons in aluminum, silver,
and gold from first principles"
Physical Review B 93 (2016)
081206(R). Supplementary information.
Y.J. Yu and A. J. H. McGaughey, "Energy barriers for dipole
moment flipping in PVDFrelated
ferroelectric polymers."
Journal of Chemical Physics 144 (2016)
014901.
2015
Z. Liang, A. Jain, A. J. H. McGaughey, and P.
Keblinski, "Molecular simulations and
lattice dynamics determination of
StillingerWeber GaN thermal conductivity."
Journal of Applied Physics 118 (2015)
125104.
A. Jain and A. J. H. McGaughey, "Effect of
exchangecorrelation on
firstprinciplesdriven lattice thermal
conductivity predictions of crystalline
silicon." Computational
Materials Science 110 (2015)
115120.
D. Li and A. J. H. McGaughey, "Phonon dynamics at
surfaces and interfaces and its
implications in energy transport in
nanostructured materials  An opinion
paper." Nanoscale and
Microscale Thermophysical Engineering 19
(2015) 166182.
S. Majumdar, J. A. SierraSuarez, S. N.
Schiffres, W.L. Ong, C. F. Higgs III, A. J.
H. McGaughey, and J. A. Malen, "Vibrational mismatch of
metal leads controls thermal conductance
of selfassembled monolayer junctions."
Nano Letters 15 (2015)
29852991. Supporting Information.
S. Lu and A. J. H. McGaughey, "Thermal conductance of
superlattice junctions." AIP
Advances 5 (2015) 053205.
A. Jain and A. J. H. McGaughey, "Strongly anisotropic
inplane thermal transport in singlelayer
black phosphorene." Scientific
Reports 5 (2015) 8501. Supplementary information.
2014
K. D. Parrish, A. Jain, J. M. Larkin, W. A.
Saidi, and A. J. H. McGaughey, "Origins of thermal
conductivity changes in strained crystals."
Physical Review B 90 (2014)
235201.
L. Hu and A. J. H. McGaughey, "Thermal conductance of the
junction between singlewalled carbon
nanotubes." Applied Physics
Letters 105 (2014) 193104.
K. T. Regner, A. J. H. McGaughey, and J. A.
Malen, "Analytical interpretation
of nondiffusive phonon transport in
thermoreflectance thermal conductivity
measurements." Physical
Review B 90 (2014) 064302.
A. Jain and A. J. H. McGaughey, "Thermal conductivity of
compound semiconductors: Interplay of mass
density and acousticoptical phonon
frequency gap." Journal of
Applied Physics 116
(2014) 073503.
D. Guo, J. Gao, Y.J. Yu, S. Santhanam, G. K.
Fedder, A. J. H. McGaughey, and S.C. Yao, "Electrocaloric
characterization of a poly(vinylidene
fluoridetrifluoroethylenechlorofluoroethylene)
terpolymer by infrared imaging."
Applied Physics Letters 105
(2014) 031906. Supplementary material.
Q. Zhu, C. Fleck, W. A. Saidi, A. J. H.
McGaughey, and J. C. Yang, "TFOx: A versatile kinetic
Monte Carlo program for simulations of
island growth in three dimensions."
Computational Materials Science 91
(2014) 292302.
J. M. Larkin and A. J. H. McGaughey, "Thermal conductivity
accumulation in amorphous silica and
amorphous silicon." Physical
Review B 89 (2014) 144303.
W. L. Ong, S. Majumdar, J. A. Malen, and, A. J.
H. McGaughey, "Coupling and transport of
organic and inorganic vibrational states and
their thermal transport in nanocrystal
arrays." Journal of Physical
Chemistry C 118 (2014) 72887295.
Supporting Information.
D. Guo, J. Gao, Y.J. Yu, S. Santhanam, A.
Slippey, G. K. Fedder, A. J. H. McGaughey, and
S.C. Yao, "Design and modeling of a
fluidbased microscale electrocaloric
refrigeration system." International
Journal of Heat and Mass Transfer 72
(2014) 559564.
P. Li, L. Hu, A. J. H. McGaughey, and S.
Shen, "Crystalline polyethylene
nanofibers with the theoretical limit of
Young's modulus." Advanced
Materials 26 (2014) 10651070.
J. M. Larkin, J. E. Turney, A. D.
Massicotte, C. H. Amon, and A. J. H.
McGaughey, "Comparison and evaluation of spectral
energy methods for predicting phonon
properties." Journal of
Computational and Theoretical Nanoscience
11 (2014) 257264.
2013
S. C. Huberman, J. M. Larkin, A. J. H.
McGaughey, and C. H. Amon, "Disruption of
superlattice phonons by interfacial mixing." Physical Review B 88 (2013) 155311.
D.
Guo, J. Gao, A. J. H. McGaughey, G. F.
Fedder, M. Moran, and S. C. Yao, "Design and
evaluation of a MEMSbased Stirling
microcooler." Journal of Heat
Transfer 135 (2013)
111003.
L. Hu
and A. J. H. McGaughey, "Energy
accommodation between noble gases and carbon
nanotubes." Journal of Physical
Chemistry C 117 (2013)
1880418808.
D.
Guo, A. J. H. McGaughey, J. Gao, G. K.
Fedder, M. Lee, and S. C. Yao, "Multiphysics
modeling of a microscale Stirling
refrigeration system." International Journal
of Thermal Sciences 74 (2013) 4452.
Y.
Wang, B. Qiu, A. J. H. McGaughey, X. Ruan,
and X. Xu, "Modewise thermal conductivity
of bismuth telluride." Journal of Heat
Transfer 135 (2013)
091102.
J. M.
Larkin and A. J. H. McGaughey, "Predicting
alloy vibrational mode properties using
lattice dynamics calculations, molecular
dynamics simulations, and the virtual
crystal approximation." Journal of Applied
Physics 114 (2013)
023507.
A.
Jain, Y.J. Yu, and A. J. H. McGaughey,
"Phonon transport in periodic silicon
nanoporous films with feature sizes greater
than 100 nm." Physical Review B 87 (2013)
195301.
W.L.
Ong, S. M. Rupich, D. V. Talapin, A. J. H.
McGaughey, and J. A. Malen, "Surface
chemistry mediates thermal transport in
threedimensional nanocrystal arrays." Nature Materials 12 (2013)
410415. Supplemental Information.
News and Views: M. D. Losego and D. G.
Cahill, "Thermal Transport: Breaking through
barriers." Nature Materials 12 (2013)
382384.
K. T.
Regner, D. P. Sellan, Z. Su, C. H. Amon, A.
J. H. McGaughey, and J. A. Malen, "Broadband
phonon mean free path contributions to
thermal conductivity measured using
frequency domain thermoreflectance." Nature Communications
4 (2013) 1640. Supplemental Information.
2012
W. A. Saidi, M.
Lee, L. Li, G. Zhou, and A. J. H. McGaughey,
“Ab initio atomistic thermodynamics
study of the early stages of Cu(100)
oxidation.” Physical Review B 86 (2012)
245429.
S. N. Schiffres, K. H. Kim, L. Hu, A. J. H.
McGaughey, M. F. Islam, and J. A. Malen, "Gas diffusion,
energy transport, and thermal accommodation
in singlewalled carbon nanotube aerogels."
Advanced Functional
Materials 22 (2012)
52515258. Supplemental Information.
A. J. H. McGaughey and A. Jain,
"Nanostructure thermal conductivity prediction
by Monte Carlo sampling of phonon free paths."
Applied Physics
Letters 100 (2012)
061911.
D. P. Sellan, E. S. Landry, K. Sasihithlu, A.
Narayanaswamy, A. J. H. McGaughey, and C. H.
Amon, "Phonon transport across a vacuum gap."
Physical Review B
85 (2012)
024118.
2011
A. Chernatynskiy, J. E. Turney, A. J. H.
McGaughey, C. H. Amon, and S. R. Phillpot,
"Phononmediated thermal conductivity in ionic
solids by latticedynamics based methods." Journal of the American
Ceramic Society 94 (2011)
35233531.
A. J. H. McGaughey, E. S. Landry, D. P.
Sellan, and C. H. Amon, "Sizedependent model
for thin film and nanowire thermal
conductivity." Applied Physics Letters 99 (2011) 131904.
B. Devine, T.Z. Shan, Y.T. Cheng, A. J. H.
McGaughey, M. Lee, S. R. Phillpot, and S. B.
Sinnott, "Atomistic simulations of copper
oxidation and Cu/Cu2O interfaces using
chargeoptimized manybody potentials." Physical Review B 84 (2011) 125308.
M. Lee and A. J. H. McGaughey, "Energetics
and kinetics of the c(2 × 2) to
(2sqrt2 × sqrt2)R45˚ transition during the
early stages of Cu(100) oxidation." Physical Review B 83 (2011) 165447.
2010
D. P. Sellan, J. E. Turney, A. J. H.
McGaughey, and C. H. Amon, "Crossplane phonon
transport in thin films." Journal of Applied
Physics
108 (2010) 113524.
D. P. Sellan, E. S. Landry, J. E. Turney, A.
J. H. McGaughey, and C. H. Amon, "Size effects
in molecular dynamics thermal conductivity
prediction."
Physical Review B
81 (2010) 214305.
M. Lee and A. J. H. McGaughey, "Role of
subsurface oxygen in Cu(100) oxidation." Surface Science 604
(2010) 14251431.
J. A. Thomas, J. E. Turney, R. M. Iutzi, C.
H. Amon, and A. J. H. McGaughey, "Predicting
phonon dispersion relations and lifetimes from
the spectral energy density." Physical Review B 81 (2010)
081411(R).
J. E. Turney, A. J. H. McGaughey, and C. H.
Amon, "Inplane phonon transport in thin
films." Journal of Applied
Physics 107 (2010)
024317.
E. S. Landry and A. J. H. McGaughey, "Effect
of film thickness on the thermal resistance of
confined semiconductor thin films." Journal of Applied
Physics 107 (2010) 013521.
J. A. Thomas, R. M. Iutzi, and A. J. H.
McGaughey, "Thermal conductivity and phonon
transport in empty and waterfilled carbon
nanotubes." Physical Review B 81 (2010) 045413.
J. A. Thomas, A. J. H. McGaughey, and O.
KuterArneback, "Pressuredriven water flow
through carbon nanotubes: Insights from
molecular dynamics simulations." International Journal of
Thermal Sciences 49 (2010) 481489.
2009
M. Lee and A. J. H. McGaughey, "Energetics of
oxygen embedment into unreconstructed and
reconstructed Cu(100) surfaces: Density
functional theory calculations." Surface Science 603 (2009)
34043409.
E. S. Landry and A. J. H. McGaughey, "Thermal
boundary resistance predictions from molecular
dynamics simulations and theoretical
calculations." Physical Review B 80 (2009) 165304.
J. E. Turney, A. J. H. McGaughey, and C. H.
Amon, "Assessing the applicability of
quantum corrections to classical thermal
conductivity predictions." Physical Review B
79 (2009)
224305.
J. A. Thomas and A. J. H. McGaughey, "Water
flow in carbon nanotubes: Transition to
subcontinuum flow." Physical Review Letters 102 (2009) 184502.
E. S. Landry and A. J. H. McGaughey, "Effect of interfacial species
mixing on phonon transport in semiconductor
superlattices." Physical Review B 79 (2009) 075316.
J. E. Turney, E. S. Landry, A. J. H.
McGaughey, and C. H. Amon, "Predicting phonon properties
and thermal conductivity from anharmonic
lattice dynamics calculations and molecular
dynamics simulations." Physical Review B 79 (2009) 064301.
S. Shenogin, A. Bodapati, P. Keblinski, and
A. J. H. McGaughey, "Predicting the thermal
conductivity of inorganic and polymeric
glasses: The role of anharmonicity." Journal of Applied
Physics
105 (2009) 034906.
S. E. Jee, A J. H. McGaughey, and D. S.
Sholl, "Molecular simulations of hydrogen and
methane permeation through pore mouth modified
zeolite membranes." Molecular Simulation
35 (2009) 7078.
2008
J. A. Thomas and A. J. H. McGaughey,
"Reassessing fast water transport through
carbon nanotubes." Nanoletters 8 (2008)
27882793.
E. S. Landry, M. I. Hussein, and A J. H.
McGaughey, "Complex superlattice unit cell
designs for reduced thermal conductivity." Physical Review B
77 (2008)
184302.
J. A. Thomas and A. J. H. McGaughey,
"Density, distribution, and orientation of
water molecules inside and outside carbon
nanotubes," Journal of Chemical
Physics
128 (2008) 084715.
2007
E. S. Landry, S. Mikkilineni, M. Paharia, and
A. J. H. McGaughey, "Droplet Evaporation: A
Molecular Dynamics Investigation." Journal of Applied
Physics
102 (2007) 124301.
J. A. Thomas and A. J. H. McGaughey, "Effect
of surface wettability on liquid density,
structure, and diffusion near a solid
surface," Journal of Chemical
Physics
126 (2007) 034707.
B. L. Huang, A. J. H. McGaughey, and M.
Kaviany, "Thermal conductivity of
metalorganic framework 5 (MOF5): Part I.
Molecular dynamics simulations,"
International Journal of
Heat and Mass Transfer 50 (2007) 393404.
B. L. Huang, Z. Ni, A. Millward, A. J. H.
McGaughey, C. Uher, M. Kaviany, and O.
Yaghi "Thermal conductivity of metalorganic
framework 5 (MOF5): Part II. Measurement," International Journal of
Heat and Mass Transfer 50 (2007) 405411.
20042006
A. J. H. McGaughey, M. I. Hussein, E. S.
Landry, M. Kaviany, and G. M.
Hulbert, "Phonon Band Structure and
Thermal Transport Correlation in a Layered
Diatomic Crystal," Physical Review B
74 (2006)
104304.
A. J. H. McGaughey and M. Kaviany,
"Observation and description of phonon
interactions in molecular dynamics
simulations," Physical Review B 71, 184305111
(2005).
J. D. Chung, A. J. H. McGaughey, and M.
Kaviany, "Role of phonon dispersion in lattice
thermal conductivity modeling," Journal of Heat
Transfer
126, 376380 (2004).
A. J. H. McGaughey and M. Kaviany,
"Quantitative validation of the Boltzmann
transport equation phonon thermal conductivity
model under the singlemode relaxation time
approximation," Physical Review B 69, 094303112
(2004).
A. J. H. McGaughey and M. Kaviany, "Thermal
conductivity decomposition and analysis using
molecular dynamics simulations. Part I.
LennardJones argon," International Journal of
Heat and Mass Transfer 47, 17831798
(2004).
A. J. H. McGaughey and M. Kaviany, "Thermal
conductivity decomposition and analysis using
molecular dynamics simulations. Part II.
Complex silica crystals," International Journal of
Heat and Mass Transfer 47, 17991816
(2004).
20022003
A. J. H. McGaughey and C. A. Ward,
``Stability of a droplet in a finite system:
Consideration of the solidvapor interface," Journal of Applied
Physics
93, 36193626 (2003).
A. J. H. McGaughey and C. A. Ward,
"Temperature discontinuity at the surface of
an evaporating droplet," Journal of Applied
Physics
91, 64066415 (2002).
Selected Conference Papers
A. J. H. McGaughey, D. P. Sellan, E. S.
Landry, and C. H. Amon, "Sizedependent model
for thin film thermal conductivity," ASME paper
AJTEC201144184,
presented at 2011 ASME/JSME 9th Thermal
Engineering Joint Conference, March 2011,
Honolulu, HI.
H. Chen and A. J. H. McGaughey, "Thermal
conductivity of carbon nanotubes with
defects,"
ASME paper
AJTEC201144173,
presented at 2011 ASME/JSME 9th Thermal
Engineering Joint Conference, March 2011,
Honolulu, HI.
A. J. H. McGaughey and J. J. Michalek,
"Wikibased learning in the mechanical
engineering classroom," ASEE paper AC 20081627,
presented at 2008 ASEE Annual Conference, June
2008, Pittsburgh, PA. Presentation slides.
A. J. H. McGaughey and J. Li, "Molecular
dynamics prediction of the thermal resistance
of solidsolid interfaces in superlattices," ASME paper
IMECE200613590,
presented at 2006 ASME IMECE, November 2006,
Chicago, IL.
Book Chapters
A. J. H. McGaughey and J. M. Larkin, "Predicting phonon
properties from equilibrium molecular
dynamics simulations." Annual
Review of Heat Transfer, Volume 17,
4987 (Begell House, 2014).
A. J. H. McGaughey and M. Kaviany, "Phonon
transport in molecular dynamics simulations:
Formulation and thermal conductivity
prediction." Advances in Heat
Transfer, Volume 39, 169255 (Elsevier, 2006).
Articles and Reports
A. J. H. McGaughey, "Relaxons heat up thermal
transport." Viewpoint in Physics, 9 118 (October 17,
2016).
B. A. Cola, H. Daiguji, C.
Dames, N. Fang, K. Fushinobu, S. Inoue, G.
Kikugawa, M. Kohno, S. Kumar, D. Y. Li, J.
R. Lukes, J. A. Malen, A. J. H. McGaughey,
O. Nakabeppu, K. Pipe, P. Reddy, S. Shen, L.
Shi, M. Shibahara, Y. Taguchi, K. Takahashi,
T. Yamamoto, and T. Zolotoukhina, “Report on
the Seventh U.S.–Japan Joint Seminar on
Nanoscale Transport Phenomena—Science and
Engineering,” Nanoscale and
Microscale Thermophysical Engineering 17 (2013)
2549.
A. J. H. McGaughey, "Modeling thermoelectric
materials and devices." American Ceramic Society
Bulletin
91, Volume 3, 3438 (2012).
S. R. Phillpot and A. J. H. McGaughey,
"Introduction to thermal transport," Materials Today, June 2005, 1820.
Theses
Simon Lu, "Moderesolved thermal
transport across semiconductor
heterostructures." Ph.D.
Thesis, Carnegie Mellon University, 2016.
YingJu Yu, "Multiscale modeling of the
electrocaloric effect in ferroelectric
polymers." Ph.D. Thesis,
Carnegie Mellon University, 2016.
Shubhaditya Majumdar, "Thermal transport in
organicinorganic heterojunctions:
Experimental measurements and
computational predictions."
Ph.D. Thesis, Carnegie Mellon University,
2016.
Ankit Jain, "Thermal transport in
semiconductors and metals from first
principles." Ph.D. Thesis,
Carnegie Mellon University, 2015.
Wee Liat Ong, "Thermal properties of
organicinorganic materials
superstructured at the nanoscale."
Ph.D. Thesis, Carnegie Mellon University,
2015.
Jason M. Larkin, "Vibrational mode
properties of disordered solids from
highperformance atomistic simulations and
calculations." Ph.D. Thesis,
Carnegie Mellon University, 2013.
Minyoung Lee, "Atomiclevel modeling of
the early stages of Cu(100) oxidation."
Ph.D. Thesis, Carnegie Mellon University,
2010.
John A. Thomas, "Water flow and thermal
transport through carbon nanotubes."
Ph.D. Thesis, Carnegie Mellon University,
2010.
Joseph E. Turney, "Predicting phonon
properties and thermal conductivity using
anharmonic lattice dynamics calculations."
Ph.D. Thesis, Carnegie Mellon University,
2009.
Eric. S. Landry, "Thermal transport by
phonons across semiconductor interfaces,
thin films, and superlattices."
Ph.D. Thesis, Carnegie Mellon University,
2009.
Alan J. H. McGaughey, "Phonon transport in
molecular dynamics simulations:
formulation and thermal conductivity
prediction." Ph.D. thesis,
University of Michigan, 2004.
Alan J. H. McGaughey, "The evaporation and
stability of a droplet in a finite system."
M.A.Sc. thesis, University of Toronto, 2000.

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