Fundamentals of Multiscale Modeling of Structural Materials

437 Pages·2022·38.677 MB·English

by  Wenjie Xia, Luis Ruiz Pestana

FUNDAMENTALS OF
MULTISCALE MODELING
OF STRUCTURAL
MATERIALS

FUNDAMENTALS OF
MULTISCALE MODELING
OF STRUCTURAL
MATERIALS
Edited by
WENJIE XIA
Assistant Professor, North Dakota State University, USA
LUIS ALBERTO RUIZ PESTANA
Assistant Professor, University of Miami, USA
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Introduction
In 2011, the US Government presented the Materials Genome Initiative
(MGI),oneofthemostsignificanteffortsinhistoryfocusedonaccelerating
thedesignanddevelopmentofthenextgenerationofadvancedmaterialsfor
globalcompetitiveness.Thetraditionalparadigmofmaterialsdiscoverypri-
marily relies on trial-and-error experimentation, and the epitome of this
approach was Edison’s assertion: “I haven’t failed. I’ve just found 10,000
ways that won’t work.” The traditional paradigm is neither efficient nor
cost-effective, rendering it insufficient to current demands.
ThelaunchoftheMGIseededaparadigmshiftinthewaymaterialsare
discovered and optimized. In the new “materials-by-design” paradigm,
quantitativetheoreticalandcomputationalpredictionsprecedemanufactur-
ingandexperimentaltesting.Asaresult,computationalmodelingmethods,
which are ideally suited to predict multiscale structure-property relations,
took center stage. In the computer, one can model environmental condi-
tions that are challenging to explore them experimentally. More impor-
tantly, simulations provide an ideal testbed of materials that do not even
yet exist necessarily. Multiscale modeling methods and simulation tools,
which range from quantum mechanical methods that can reveal the elec-
tronic properties of materials to continuum models that can shed light on
their macroscopic behavior as parts, have emerged as the foundation of
the “materials-by-design” paradigm. In the last decade, data-driven
approaches based on artificial intelligence methods are also becoming
increasingly important, and the prospect of combining physics-based
simulations and data-driven methods is particularly enticing.
It would be hard to overemphasize the potential impact on society by
applying such a computational framework to structural materials such as
steel,aluminum,orconcrete,whicharecharacterizedbymultiscalecomplex
structures and are among the most used man-made materials worldwide.
Predicting the emergent response of structural materials therefore requires
a multiscale modeling framework to investigate phenomena at different
multipletimeandlengthscales.Anessentialstepinthediscoveryofthenext
generation of sustainable, resilient, and environmentally friendly structural
materials is to train scientists and engineers in computational multiscale
modeling methods, the overarching aim of this book.
xiii
xiv Introduction
Thecontentofthisbookisaimedprimarilyatupper-levelundergradu-
ates, graduate students, and active researchers with interest in structural
materialsbutwhomaynotbeexpertsincomputationalmodeling.Thebook
providesacomprehensiveintroductiontomainstreammultiscalemodeling
methods (Part One) and offers practical guidelines specific to a variety of
structuralmaterials(PartTwo).Chapter1introducesdensityfunctionalthe-
ory(DFT),arguablythemostpopularelectronicstructuremethodinmate-
rials science. In Chapter 2, we introduce atomistic molecular modeling
methods, with an emphasis on molecular dynamics (MD) simulations,
where the electrons are not explicitly modeled, and the interatomic inter-
actions are captured by empirical functions. Chapter 3 focuses on
particle-basedmesoscalemodelingtechniquesandcoarse-grainedmethods,
which, at the cost of chemical accuracy, can reach microscopic time and
length scales with model systems that still retain some molecular features
ofamaterial.Chapter4focusesonreduced-ordermodels(ROMs)thattake
advantageofdata-drivenapproaches.Chapter5coversadvancesincompu-
tational continuum mechanics based on an immersogeometric formulation
for large-scale modeling of free-surface flows. Chapter 6 provides an
introductory overview of machine learning and data-driven techniques
for materials modeling and design. The second part of the book is focused
on the modeling and properties of specific classes of material systems.
Chapter7discussestheuseofbottom-upmultiscalemodelstostudythefail-
ure behavior of carbon fiber-reinforced polymer (CFRP) composites.
Chapter 8 examines the molecular and multiscale mechanisms of elasticity
of biopolymers that exhibit exceptional elasticity in vivo with the aim of
deducing design principles and mechanisms that can be used to develop
novel elastic biopolymers for medical and engineering applications.
Chapter9focusesonmultiscalemodelingapproachestostudymetaladditive
manufacturing,fromthemanufacturingprocessestomicrostructureevolu-
tion and finally mechanical properties. Finally, Chapter 10 overviews the
mechanical behavior of supramolecular assemblies of two-dimensional
materials simulated using coarse-grained modeling approaches.
Luis Alberto Ruiz Pestana
Wenjie Xia
Contributors
AmirhadiAlesadi
DepartmentofCivil,ConstructionandEnvironmentalEngineering,NorthDakotaStateUniversity,Fargo,
ND,UnitedStates
FranciscoManuelAndradePires
DepartmentofMechanicalEngineering,FacultyofEngineering,UniversityofPorto,Porto,Portugal
AmaraArshad
MaterialsandNanotechnology,NorthDakotaStateUniversity,Fargo,ND,UnitedStates
MiguelAn´ıbalBessa
FacultyofMechanical,MaritimeandMaterialsEngineering,DelftUniversityofTechnology,Delft,The
Netherlands
JaneBreslin
DepartmentofMechanicalEngineering,ClemsonUniversity,Clemson,SC,UnitedStates
Fatima
DepartmentofMathematics,ComputerScienceandPhysics,RoanokeCollege,Salem,VA;Departmentof
Civil,ConstructionandEnvironmentalEngineering,NorthDakotaStateUniversity,Fargo,ND,UnitedStates
BernardoProenc¸aFerreira
DepartmentofMechanicalEngineering,FacultyofEngineering,UniversityofPorto,Porto,Portugal;Faculty
ofMechanical,MaritimeandMaterialsEngineering,DelftUniversityofTechnology,Delft,TheNetherlands
DaijunHu
DepartmentofMechanicalEngineering,NationalUniversityofSingapore,Singapore
KamrunN.Keya
DepartmentofCivil,ConstructionandEnvironmentalEngineering,NorthDakotaStateUniversity,Fargo,
ND,UnitedStates
GenevieveKunkel
DepartmentofMechanicalEngineering,UniversityofConnecticut,Storrs,CT,UnitedStates
ZhaofanLi
DepartmentofCivil,ConstructionandEnvironmentalEngineering,NorthDakotaStateUniversity,Fargo,
ND,UnitedStates
YangchaoLiao
DepartmentofCivil,ConstructionandEnvironmentalEngineering,NorthDakotaStateUniversity,Fargo,
ND,UnitedStates
MohammadMadani
DepartmentofMechanicalEngineering;DepartmentofComputerScience&Engineering,Universityof
Connecticut,Storrs,CT,UnitedStates
ZhaoxuMeng
DepartmentofMechanicalEngineering,ClemsonUniversity,Clemson,SC,UnitedStates
WenjianNie
DepartmentofCivil,ConstructionandEnvironmentalEngineering,NorthDakotaStateUniversity,Fargo,
ND,UnitedStates
ix
x Contributors
LuisAlbertoRuizPestana
DepartmentofCivilandArchitecturalEngineering,UniversityofMiami,CoralGables,FL,UnitedStates
QingpingSun
CollegeofAerospaceandCivilEngineering,HarbinEngineeringUniversity,Harbin,China
AnnaTarakanova
DepartmentofMechanicalEngineering;DepartmentofBiomedicalEngineering,UniversityofConnecticut,
Storrs,CT,UnitedStates
SaraA.Tolba
MaterialsandNanotechnology,NorthDakotaStateUniversity,Fargo,ND,UnitedStates
LuWang
DepartmentofMechanicalEngineering,NationalUniversityofSingapore,Singapore
YangWang
SchoolofMaterialsScienceandEngineering,UniversityofScienceandTechnologyBeijing,Beijing,China
WenjieXia
DepartmentofCivil,ConstructionandEnvironmentalEngineering;MaterialsandNanotechnology,North
DakotaStateUniversity,Fargo,ND,UnitedStates
JinhuiYan
DepartmentofCivilandEnvironmentalEngineering,UniversityofIllinoisatUrbana-Champaign,Urbana,IL,
UnitedStates
WentaoYan
DepartmentofMechanicalEngineering,NationalUniversityofSingapore,Singapore
ChengengYang
DepartmentofBiomedicalEngineering,UniversityofConnecticut,Storrs,CT,UnitedStates
ZhangkeYang
DepartmentofMechanicalEngineering,ClemsonUniversity,Clemson,SC,UnitedStates
YefengYu
DepartmentofMechanicalEngineering,NationalUniversityofSingapore,Singapore
GuoweiZhou
DepartmentofEngineeringMechanics,SchoolofNavalArchitecture,OceanandCivilEngineering,Shanghai
JiaoTongUniversity,Shanghai,China
QimingZhu
DepartmentofCivilandEnvironmentalEngineering,UniversityofIllinoisatUrbana-Champaign,Urbana,IL,
UnitedStates
Preface
Imagine aworld where one couldaccurately predict,without theneed for
manufacture or experimental testing, the complex behavior of a material,
whichmaynotevenexistyet.Insuchaworld,itwouldbepossibletoratio-
nally develop new materials with tailored, optimal properties in a small
fractionofthetimethatitcurrentlytakes.Reachingthatpointistheover-
arching goal of multiscale materials modeling. In fact, multiscale modeling
has already contributed to the momentous shift of the materials discovery
paradigm away from the inefficient experimental “trial-and-error” (also
known as Edisonian) approach. This book, which primarily focuses on
materials with mechanical or structural applications, is thus motivated by
the pivotal role that multiscale modeling has and continues to play in the
discovery and optimization of the next generation of materials.
Themotivationtowriteandeditthebookoriginatedfromthescarcityof
pedagogical materials for self-instruction on the basics and applications of
multiscale modeling of structural materials. Simulating and gaining insight
into the behavior of structural materials across multiple time and length
scales is a complex interdisciplinary affair that requires not only a deep
understanding of the specific nuances associated with different classes of
materials, from biological structural materials to metals and alloys, but also
knowledge of diverse scientific fields ranging from algorithms and compu-
tational methods to foundational areas of physics and chemistry, such as
quantumorstatisticalmechanics.Whilethedevelopmentanduseofstruc-
turalmaterialsoftenfallunderthepurviewofengineers,mostoftheareasof
knowledge relevant to multiscale modeling are seldom covered in the tra-
ditionalengineeringcurriculum.Furthermore,whileanabundanceoftexts
existsthatextensivelycovereachofthoseareas,separately,indetail,veryfew
books, if any, offer an integrated, introductory treatment of multiscale
modelingofstructuralmaterials,togetherwithapplicationsofthosemodel-
ing tools to solve challenging problems.
This book is our humble but ambitious attempt to fill in the gray area
between theory and practice, between novice and expert, and between
methods and applications. Overall, as the editors and coauthors of several
chapters of this book, we have tried to provide a concise, coherent set of
notes aimed at upper-level undergraduates, graduate students, and active
researcherswhoareinterestedinstructuralmaterialsandwanttogetstarted
xi