Computational Nanomechanics of Materials

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1、ComputationalNanomechanicsofMaterialsWingKamLiu*DepartmentofMechanicalEngineeringNorthwesternUniversity2145SheridanRoadEvanston,IL60208,USAPhone:+18474917094Fax:+18474913915email:w-liu@northwestern.eduSukkyJunDepartmentofMechanicalandMaterialsEngineeringFloridaInternationalUniversity10555

2、WestFlaglerStreet,EC3463Miami,FL33174,USAPhone:+13053481217Fax:+13053481932email:juns@fiu.eduDongQianDepartmentofMechanical,IndustrialandNuclearEngineeringUniversityofCincinnati,POBox210072Cincinnati,OH45221,USAPhone:+15135560422Fax:+15135563390email:Dong.Qian@uc.edu*CorrespondingAuthorAcc

3、eptedforpublicationinHandbookofTheoreticalandComputationalNanotechnologyeditedbyM.RiethandW.Schommers,AmericanScientificPublishers,StevensonRanch,CA(March2005)Contents1Introduction31.1AtomicandElectronicOriginsofMechanicalBehaviors...41.2HierarchiesofSpatialandTemporalScales..........61.3M

4、echanics-InducedMultiphysicsNature............101.4ScopeandOutline........................112ElectronicOriginsofMaterialsMechanics122.1QuantumMechanicalTotal-EnergyCalculations.......122.1.1Born-OppenheimerApproximation...........122.1.2Tight-BindingMethod..................142.1.3DensityF

5、unctionalTheory...............182.2IdealStrengthandStability..................242.3PlasticityandDislocationCore.................262.4OtherExamples.........................303MolecularDynamicsSimulationsofMaterialsMechanics323.1BasicsofMolecularDynamics..................323.1.1LagrangeEqua

6、tionsofMotion.............343.1.2Hamilton’sEquationsofMotion............363.1.3InteratomicPotentials..................383.2FractureandFailure.......................433.3DislocationMotion........................443.4PolycrystalsandGrainBoundaries...............533.5DefectsGenerationbyNanoi

7、ndentationandNanoscatching..........................544MultiscaleModellingofMaterialsMechanics624.1EnergeticLinkbetweenMDandQuantumMechanics....634.2LimitationsofMolecularDynamicsSimulations........674.2.1EffectofBoundaryConditions.............674.2.2CouplingtoExtern