Table Of Content

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 Elsevier Radarweg29,POBox211,1000AEAmsterdam,Netherlands TheBoulevard,LangfordLane,Kidlington,OxfordOX51GB,UnitedKingdom 50HampshireStreet,5thFloor,Cambridge,MA02139,UnitedStates Copyright©2023ElsevierInc.Allrightsreserved. Nopartofthispublicationmaybereproducedortransmittedinanyformorbyanymeans,electronic ormechanical,includingphotocopying,recording,oranyinformationstorageandretrievalsystem, withoutpermissioninwritingfromthepublisher.Detailsonhowtoseekpermission,further informationaboutthePublisher’spermissionspoliciesandourarrangementswithorganizationssuch astheCopyrightClearanceCenterandtheCopyrightLicensingAgency,canbefoundatourwebsite: www.elsevier.com/permissions. Thisbookandtheindividualcontributionscontainedinitareprotectedundercopyrightbythe Publisher(otherthanasmaybenotedherein). Notices Knowledgeandbestpracticeinthisfieldareconstantlychanging.Asnewresearchandexperience broadenourunderstanding,changesinresearchmethods,professionalpractices,ormedical treatmentmaybecomenecessary. Practitionersandresearchersmustalwaysrelyontheirownexperienceandknowledgeinevaluating andusinganyinformation,methods,compounds,orexperimentsdescribedherein.Inusingsuch informationormethodstheyshouldbemindfuloftheirownsafetyandthesafetyofothers,including partiesforwhomtheyhaveaprofessionalresponsibility. Tothefullestextentofthelaw,neitherthePublishernortheauthors,contributors,oreditors,assume anyliabilityforanyinjuryand/ordamagetopersonsorpropertyasamatterofproductsliability, negligenceorotherwise,orfromanyuseoroperationofanymethods,products,instructions,or ideascontainedinthematerialherein. ISBN:978-0-12-823021-3 ForinformationonallElsevierpublications visitourwebsiteathttps://www.elsevier.com/books-and-journals Publisher:MatthewDeans AcquisitionsEditor:DennisMcGonagle EditorialProjectManager:IsabellaC.Silva ProductionProjectManager:PrasannaKalyanaraman CoverDesigner:MilesHitchen TypesetbySTRAIVE,India 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 electronic 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 computational 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