LEADER 05780nam 2200721 a 450 001 9910457279603321 005 20200520144314.0 010 $a1-280-37645-7 010 $a9786613555427 010 $a981-4360-90-2 035 $a(CKB)2550000000079609 035 $a(EBL)840702 035 $a(SSID)ssj0000646861 035 $a(PQKBManifestationID)12240378 035 $a(PQKBTitleCode)TC0000646861 035 $a(PQKBWorkID)10593157 035 $a(PQKB)10334032 035 $a(MiAaPQ)EBC840702 035 $a(WSP)00008212 035 $a(Au-PeEL)EBL840702 035 $a(CaPaEBR)ebr10524639 035 $a(CaONFJC)MIL355542 035 $a(OCoLC)877767466 035 $a(EXLCZ)992550000000079609 100 $a20111215d2012 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aMultiscale modeling and analysis for materials simulation$b[electronic resource] /$feditors, Weizhu Bao, Qiang Du 210 $aSingapore ;$aHackensack, N.J. $cWorld Scientific$dc2012 215 $a1 online resource (285 p.) 225 1 $aLecture notes series / Institute for Mathematical Sciences, National University of Singapore,$x1793-0758 ;$vv. 22 300 $aDescription based upon print version of record. 311 $a981-4360-89-9 320 $aIncludes bibliographical references. 327 $aCONTENTS; Foreword; Preface; Dislocation Dynamics in 2 + Dimensions: Slip Planes, Thin Films, and Grain Boundaries Yang Xiang, Siu Sin Quek, Yong-Wei Zhang, Adele T. Lim and David J. Srolovitz; Contents; 1. Introduction; 2. Peierls-Nabarro models for dislocations; 2.1. Classical Peierls-Nabarro model for straight dislocations; 2.2. Generalizations of Peierls-Nabarro model for straight dislocations; 2.3. Generalizations to curved dislocations; 2.4. From the Peierls-Nabarro model to a continuum dislocation dynamics model in a slip plane 327 $a2.5. Conclusions of Peierls-Nabarro models of dislocations3. Dislocation dynamics in thin films; 3.1. Dislocation dynamics simulation in thin film: A brief review; 3.1.1. Front-tracking methods; Two dimensions; Three dimensions; 3.1.2. Phase field method; 3.1.3. Level set method; 3.2. Level set simulation of dislocation dynamics in thin films; 3.2.1. Dislocation half-loop in a stationary film; 3.2.2. Pair of coplanar identical half-loops in a stationary film; 3.2.3. Non-identical coplanar half-loops in a stationary film 327 $a3.2.4. Dislocation half-loops on intersecting glide planes in a stationary film3.2.5. Dislocation evolution during single-layer film growth; 3.2.6. Dislocation evolution during bilayer film growth; 3.3. Conclusions of dislocation dynamics in thin films; 4. Dislocation models for low-angle grain boundary migration; 4.1. Introduction to dislocation models for LAGBs; 4.2. Simulation model and method for LAGB migration; 4.2.1. 2-d dislocation dynamics for LAGB migration; 4.2.2. 3-d dislocation dynamics for LAGB migration; 4.3. 2-d dislocation dynamics simulation results 327 $a4.3.1. One set of intrinsic dislocations4.3.2. One set of intrinsic dislocations + extrinsic dislocations; 4.3.3. Two sets of intrinsic dislocations; 4.4. 3-d dislocation dynamics simulation results; 4.4.1. Two sets of intersecting intrinsic dislocations; 4.4.2. Mixed LAGB + extrinsic dislocations; 4.5. Conclusions of dislocation models for LAGB migration; 5. Conclusions; Acknowledgments; References; Introduction to Molecular Dynamics Simulations Xiantao Li; Contents; 1. Introduction; 2. Statistical mechanics basis; 2.1. Micro-canonical (NVE) ensemble; 2.2. Canonical (NVT) ensemble 327 $a2.3. Modeling canonical ensemble2.4. Linear response and dynamic quantities; 3. Numerical methods for molecular dynamics simulation; 3.1. Non-dimensionalization; 3.2. Time integration for Hamiltonian systems; 3.3. Force calculation; 3.4. Boundary conditions; 4. Non-equilibrium molecular dynamics models; 4.1. Boundary condition for non-equilibrium molecular dynamics; 4.1.1. Exact boundary condition; 4.2. Exact boundary condition; 4.2.1. Approximate boundary condition; 4.2.2. Finite temperature boundary condition; 4.3. Coarse-grained molecular dynamics model; 4.4. A one-dimensional example 327 $a5. Summary and discussions 330 $aThe Institute for Mathematical Sciences at the National University of Singapore hosted a two-month research program on "Mathematical Theory and Numerical Methods for Computational Materials Simulation and Design" from 1 July to 31 August 2009. As an important part of the program, tutorials and special lectures were given by leading experts in the fields for participating graduate students and junior researchers. This invaluable volume collects four expanded lecture notes with self-contained tutorials. They cover a number of aspects on multiscale modeling, analysis and simulations for problems 410 0$aLecture notes series (National University of Singapore. Institute for Mathematical Sciences) ;$vv. 22. 606 $aMultiscale modeling$xComputer simulation 606 $aMaterials$xAnalysis$xMathematical models 606 $aMaterials$xAnalysis$xComputer simulation 608 $aElectronic books. 615 0$aMultiscale modeling$xComputer simulation. 615 0$aMaterials$xAnalysis$xMathematical models. 615 0$aMaterials$xAnalysis$xComputer simulation. 676 $a620.11015118 676 $a620.1127 701 $aBao$b Weizhu$0893639 701 $aDu$b Qiang$0914827 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910457279603321 996 $aMultiscale modeling and analysis for materials simulation$92050125 997 $aUNINA