Nano-scale Heat Transfer in Nanostructures: Toward Understanding and Engineering Thermal Transport ​

88 Pages·2018·3.691 MB·English

by  Jihong Al-Ghalith,Traian Dumitrică (auth.)

SPRINGER BRIEFS IN APPLIED SCIENCES AND TECHNOLOGY
THERMAL ENGINEERING AND APPLIED SCIENCE
Jihong Al-Ghalith
Traian Dumitrică
Nano-scale
Heat Transfer in
Nanostructures
Toward
Understanding and
Engineering Thermal
Transport
123
SpringerBriefs in Applied Sciences
and Technology
Thermal Engineering and Applied Science
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Jihong Al-Ghalith Traian Dumitric
Nano-scale Heat Transfer
in Nanostructures
Toward Understanding and Engineering
Thermal Transport
JihongAl-Ghalith TraianDumitrică
DepartmentofCivil,Environmental DepartmentofMechanicalEngineering
andGeo-Engineering UniversityofMinnesota
UniversityofMinnesota Minneapolis,MN,USA
Minneapolis,MN,USA
ISSN2191-530X ISSN2191-5318 (electronic)
SpringerBriefsinAppliedSciencesandTechnology
ISSN2193-2530 ISSN2193-2549 (electronic)
ThermalEngineeringandAppliedScience
ISBN978-3-319-73881-9 ISBN978-3-319-73882-6 (eBook)
https://doi.org/10.1007/978-3-319-73882-6
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Preface
Heat transfer is vital throughout research and industry. Substantial endeavors have
beeninvestedintothisfieldofstudy.Withthedevelopmentoftechnologyinsmall-
scale manufacturing and applications, heat transfer in nanomaterials has attracted
greatinterestduetoitsimportantapplicationsinmodernindustry,suchaselectronic
devices,sensors,switches,aswellascoatingengineering.Thisbookfocusesonheat
transfer in nanostructures and amorphous materials, in which the arrangement of
atoms is crucial for the effectiveness of heat transport. Defects and mechanical
deformations in a material which cause displacement or reconfiguration of atoms
relativetothatmaterial’s“normal”or“pristine”conditioncandramaticallyinfluence
its heat transport efficiency. Since the 1950s, there has been little progress in
understanding the defects-thermal transport property relationship. Using novel
numericaltechniquesandlarge-scalecomputationsperformedonmodernsupercom-
puters,severalstudiesofheattransportinnanomaterialscontainingvariousdefects
and mechanical deformations have been conducted. From the properties of atomic
vibrationsinsimulations,theeffects thesedeformationshaveonheattransportcan
bededuced.
Threestudiesindifferentnanomaterialsarepresentedinthisbook.Thestudyof
heattransportinscrew-dislocatednanowireswithlowthermalconductivitiesintheir
bulkformrepresentstheknowledgebaseneededforengineeringthermaltransportin
advancedthermoelectricandelectronicmaterials.Thisresearchalsosuggestsanew
potentialroutetolowerthermalconductivity,whichcouldpromotethermoelectric-
ity. The study of high-temperature coating composite materials helps with the
understandingoftheroleplayedbycompositionandthestructuralcharacterization,
whichisdifficulttobeapproachedbyexperiments.Themethodappliedinstudying
the composition-structure-property relationship of amorphous silicon-boron-nitride
networkscouldalsobeusedintheinvestigationofvariousothersimilarcomposite
materials. Such studies can further provide guidance in designing ultrahigh-
temperature ceramics, including space shuttle thermal protection system materials
andhigh-temperature-resistancecoating.Theunderstandingoftheimpactofbend-
ing and collapsing on thermal transport along carbon nanotubes is important as
v
vi Preface
carbon nanotubes are excellent material candidates in a variety of applications,
including thermal interface materials, thermal switches, and composite materials.
Theatomisticstudyofcarbonnanotubescanalsoprovidecrucialguidanceinmulti-
scale study ofthematerials toenable large-scalethermalbehaviorprediction. T.D.
would like to thank the Hanse Wissenschaftskolleg Delmenhorst, Germany for
hospitality during the preparation of this manuscript. J.A. would like to thank
GabrielAl-Ghalithforthehelpineditingthebook.
Minneapolis,MN,USA JihongAl-Ghalith
TraianDumitrică
Contents
1 Introduction. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1
1.1 HeatTransfer. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1
1.2 MaterialsofInterest. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
1.2.1 Screw-DislocatedThermoelectricNanowires. . . . . . . . . . . . 2
1.2.2 AmorphousSilicon-Boron-NitrideNetwork. . . . . . . . . . . . . 3
1.2.3 CarbonNanotubes. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
1.3 TheoreticalBackground. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
1.3.1 DislocationTheory. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
1.3.2 TheClassicalTheoryofHeatTransfer. . . . . . . . . . . . . . . . 7
References. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
2 Methodology. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
2.1 MolecularDynamicsandBoundaryConditions. . . . . . . . . . . . . . . 17
2.2 ThermodynamicEnsembles. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
2.2.1 MicrocanonicalEnsemble. . . . . . . . . . . . . . . . . . . . . . . . . 19
2.2.2 CanonicalEnsembleandIsothermal-IsobaricEnsemble. . . . 20
2.3 PhononStudyMethods. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
2.3.1 TheGreen-KuboMethod. . . . . . . . . . . . . . . . . . . . . . . . . . 20
2.3.2 TheDirectMethod. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
2.3.3 PhononDispersionRelation. . . . . . . . . . . . . . . . . . . . . . . . 23
2.3.4 PhononRelaxationTime. . . . . . . . . . . . . . . . . . . . . . . . . . 24
2.3.5 PhononDensityofStates. . . . . . . . . . . . . . . . . . . . . . . . . . 25
2.4 Conclusion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
References. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
3 Screw-DislocatedNanostructures. . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.1 Background. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.2 SiliconNanowiresandNanotubes. . . . . . . . . . . . . . . . . . . . . . . . . 28
3.2.1 StructurePreparation. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
3.2.2 ThermalPropertiesCalculation. . . . . . . . . . . . . . . . . . . . . . 30
3.2.3 ResultsandDiscussion. . . . . . . . . .. . . . . . . . . . . .. . . . . . 31
vii
viii Contents
3.3 LeadSelenideandSiliconGermaniumNanowires. . . . . . . . . . . . . 32
3.3.1 StructurePreparation. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
3.3.2 ThermalPropertiesCalculation. . . . . . . . . . . . . . . . . . . . . . 34
3.3.3 ResultsandDiscussion. . . . . . . . . .. . . . . . . . . . . .. . . . . . 35
3.4 Conclusion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
References. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
4 AmorphousSilicon-Boron-NitrideNetworks. . . . . . . . . . . . . . . . . . . . 41
4.1 StructurePreparation.. . . .. . . .. . . .. . . .. . . .. . . .. . . .. . . .. . 41
4.2 ThermalPropertiesCalculation. . . . . . . . . . . . . . . . . . . . . . . . . . . 48
4.3 ResultsandDiscussions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 48
4.4 Conclusion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
References. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
5 DeformedCarbonNanotubes. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
5.1 Background. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
5.2 PurelyBentCarbonNanotubes. . . . . . . . . . . . . . . . . . . . . . . . . . . 57
5.2.1 StructurePreparations. . . . . . . . . . . . . . . . . . . . . . . . . . . . 57
5.2.2 ThermalPropertiesCalculation. . . . . . . . . . . . . . . . . . . . . . 59
5.2.3 ResultsandDiscussion. . . . . . . . . .. . . . . . . . . . . .. . . . . . 61
5.3 CollapsedCarbonNanotubes. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63
5.3.1 StructurePreparation. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63
5.3.2 ThermalPropertiesCalculation. . . . . . . . . . . . . . . . . . . . . . 65
5.3.3 ResultsandDiscussion. . . . . . . . . .. . . . . . . . . . . .. . . . . . 67
5.4 Conclusion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74
References. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
6 Conclusion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
Symbols
ZT Figureofmerit
κ Thermalconductivity,W/mK
S Seebeckcoefficient,V/K
σ Electricalconductivity,S/m
C Heatcapacity,J/kgK
v
v Velocity,m/s
τ Phononlifetime,s
ω Frequency,s-1
m Mass,kg
x,y,z Positions/directionsinCartesiancoordinates,m
t Time,s
φ Potentialenergy,J
j Heatflux,W/m2
k Boltzmannconstant,1.38064852(cid:3)10-23J/K
B
T Temperature,K
u Displacementvector,m
D Dynamicalmatrix
ΔH Enthalpyofformation,J
f
Y Young’smodulus,N/m2
ix