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                    | Raabe D. — Computational materials science | 
                  
                
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                    | Предметный указатель | 
                  
                
                    
                        Ab-initio approach      14 26 90 95 97  
Ab-initio molecular dynamics      9 97  
Abstraction      13  
Acceleration of a dislocation      127  
Acceleration of an atom      102  
Accumulator unit      317  
Activation energy      18  
Activation energy, grain boundary motion      18  
Adaptive linear element      320  
Adiabatic Born — Oppenheimer approximation      27 87  
Adjustable parameter      91  
Airy’s scalar stress function      136 ff  
Algebraic expression      18  
Allen — Calm model      177 ff  
Aluminum      91 199  
Aluminum gallium arsenide      316  
Amorphous      114  
Analytical expression      6  
Analytical result      35  
Analytical solution      12 20  
Andersen scheme      100 ff  
Anisotropic      120  
Anisotropic elastic field      118 131  
Anisotropic elasticity      92 131  
Annealed network      244  
Annihilation      168  
Ansatz, function      41 46 255  
Ansatz, polynomial      251  
Antibonding state      95 ff  
Antisymmetric part, displacement gradient tensor      124 260  
Antisymmetric part, velocity gradient tensor      260  
Application      81  
Application, Cahn — Hilliard      197 ff  
Application, cellular automata      219 ff  
Application, component model      235 ff  
Application, dislocation dynamics      170 ff  
Application, finite difference model      263 ff  
Application, finite element model      263 ff  
Application, geometrical model      235 ff  
Application, molecular dynamics      104 ff  
Application, Monte Carlo      81 ff  
Application, network model      241 ff  
Application, phase field kinetic model      197 ff  
Application, polycrystal model      296 ff  
Application, Potts model      229 ff  
Application, self-consistent model      296 ff  
Application, specific integrated circuit      317  
Application, Taylor model      296 ff  
Application, vertex model      241 ff  
Appropriate simulation technique      12  
Approximate solution      34 41 89 251  
Arithmetic logic unit      317  
Artificial microscopic system element      23  
Artificial neural network      27 319  
Artificial perturbation      103  
Athermal dislocation dynamics      160  
Atomic acceleration      22  
Atomic basis function      95  
Atomic bomb      64  
Atomic charge density      96  
Atomic cluster      114  
Atomic displacement      95  
Atomic function      95  
Atomic non quantum gas      55 ff  
Atomic nuclei      50  
Atomic orbital      95  
Atomic position      22  
atomic scale      5 9 49  
Atomic simulation      11 51  
Atomic spacing      88  
Atomic velocity      22  
Atomistic      23 249  
Atomistic simulation      51  
Atomistic, dynamics      53  
Atomistic, model      24 26  
Atomistic, process      88  
Atomistic, simulation      71 f 79 87 98 103  
Attractive interatomic force      88 94  
Average      16  
Average constitutive law      9  
Average description      250  
Average ensemble      55 87  
Average model      250  
Average particle data      55  
Average phenomenological law      115  
Average time      55  
Backstress      257 ff  
Ballistic speed      316  
Band energy      96  
Band gap      92  
Basis function      95  
Benchmark      315  
Benchmark, system      315  
Benchmark, test      315  
Binding, energy      94  
Binding, type      89  
Biological neuron      319  
Bishop — Hill model      286 ff  
bits      65  
Bivalent logic concept      322  
Boltzmann equation      35 64  
BOND      89 ff  
Bond order potential      9 94  
Bond, anisotropy      93  
Bond, charge density      96  
Bond, chemical      94  
Bond, covalent      89 93  
Bond, directional      93  
Bond, directionality      92 f  
Bond, individual      93  
Bond, interatomic      89  
Bond, ionic      89 93  
Bond, length      93  
Bond, metallic      89  
Bond, order      94  
Bond, percolation      325  
Bond, strength      93  
Bond, theory      89  
Bond, van der Waals      89 91  
Bonding, chemistry      89  
Bonding, state      95 f  
Boolean      321  
Bootstrap percolation      325  
Border condition      103  
Born — Mayer potential      89 94  
Born — Oppenheimer approximation      27 50 87 89  
Boson      16  
Boundary      52  
Boundary condition      6 12 20 30 103  
Boundary condition, antiperiodic Mobius      103  
Boundary condition, atomistic simulation      103  
Boundary condition, Born — van Karman      103  
Boundary condition, Cauchy      32 ff  
Boundary condition, Dirichlet      32 ff  
Boundary condition, finite elements      103  
Boundary condition, generalized helical periodic      103  
Boundary condition, Neumann      32 ff  
Boundary condition, periodic      103  
Boundary, dynamics      9 25 115  
Boundary, elements      9  
Boundary, heterophase      104  
Boundary, homophase      104  
Boundary, mobility      118  
Boundary, plane      18  
Boundary, segment      239  
Boundary-initial-value problem      32  
Boundary-value problem      30 ff 41 250  
Bow-out criterion      154  
Bragg — Williams — Gorsky model      9 78  
Bridging of scales      113 303  
 | Brillouin zone      92  
Broadening      24  
Bulk properties      90  
BWG model      78  
C60      91  
Cahn — Hilliard simulation      16 34 177 187 198  
Cahn — Hilliard simulation, aluminum-copper      199  
Cahn — Hilliard simulation, application      197 ff  
Cahn — Hilliard simulation, elastic stresses      195 ff  
Cahn — Hilliard simulation, example      199 ff  
Cahn — Hilliard simulation, internal stress      199  
Cahn — Hilliard simulation, microscopic      193 ff  
Calculation speed      33  
Calibration of models      33 116  
canonical ensemble      51 56 72  
Canonical ensemble, discrete energies      58  
Canonical ensemble, grand      56  
Canonical ensemble, macro      56  
Canonical ensemble, micro      56  
Canonical partition function      58 ff  
Capacitor      315  
Capillary pressure      214  
Cartesian coordinates      101  
Cauchy, boundary condition      32 ff  
Cauchy, pressure      93  
Cauchy, relations      92  
Cauchy, stress tensor      261  
Ceccaldi, D.      28  
Cellular automata      5 9 24 115 201  
Cellular automata, applications      219 ff  
Cellular automata, binary code      207  
Cellular automata, complex systems      202 ff  
Cellular automata, dendrites      204  
Cellular automata, deterministic      11 117 201 219  
Cellular automata, discrete evolution of complex systems      202 ff  
Cellular automata, discretized finite difference solution      206  
Cellular automata, dislocation kink formation      204  
Cellular automata, evolution of dynamic systems      202  
Cellular automata, examples      221 ff  
Cellular automata, formal description      205 ff  
Cellular automata, formation of dendritic grain structures      204  
Cellular automata, general rules      202 ff  
Cellular automata, generalized state variable      201 f 219  
Cellular automata, global transformation rule      203 f  
Cellular automata, grain growth      221  
Cellular automata, growth of two phase grain structures      204  
Cellular automata, lattice gas      209 219  
Cellular automata, local interaction      205 f  
Cellular automata, local transformation rule      116 203  
Cellular automata, macroscale      116  
Cellular automata, mesh types      212 ff  
Cellular automata, mesoscale applications      116  
Cellular automata, micostructure evolution      204  
Cellular automata, Moore neighboring      208  
Cellular automata, neighboring      206  
Cellular automata, neighboring, Moore      206  
Cellular automata, neighboring, von Neumann      206  
Cellular automata, non-totalistic      207  
Cellular automata, optimization      212  
Cellular automata, outer totalistic      207  
Cellular automata, partial differential equation      206  
Cellular automata, probabilistic      11 201 206 219  
Cellular automata, rate equation      204  
Cellular automata, reaction-diffusion system      219  
Cellular automata, recrystallization      219 ff  
Cellular automata, scaling length      212 ff  
Cellular automata, sintering      204  
Cellular automata, solidification      204 219  
Cellular automata, spatial and temporal evolution of complex systems      202 ff  
Cellular automata, stochastic      204 208 221  
Cellular automata, storage limitation      212 ff  
Cellular automata, totalistic      207 f  
Cellular automata, traffic      116  
Cellular automata, transformation rule      201 ff 219  
Cellular automata, variable update      118  
Cellular automata, von Neumann neighboring      208  
Central difference method      33 ff  
Central difference quotient      38  
Central interaction      91 ff  
Central limit theorem of probability theory      61  
Central processor unit      315 ff  
Ceramics      104 114  
Channel, dislocation      114  
Channel, length      316  
Characteristic equation      323  
Characteristic function      56  
Characteristic polynom      126  
Characteristic scales      5 ff  
Characteristic scaling length      212 ff 305  
Charge, carrier      316  
Charge, density function      96  
Charge, transfer      89  
Chemical bond      94  
Chemical composition      5  
Chemical equation of state      155 ff  
chemical potential      55 73 78 182  
Chemical structure evolution equation      162  
Chip performance      315  
CISC      315 317  
Classical pair potential      90 92  
Classical particle      73  
Classification      5 24  
Classification, of models      23 ff  
Classification, of simulation techniques      116  
Classification, physical      5  
Classification, spatial      5  
Classification, spatial dimension      24 ff  
Classification, spatial discretization      24 ff  
Classification, spatial resolution      23 ff  
Cluster      115  
Cluster, model      9  
Cluster, variation method      9 78  
CMOSFET      316  
Coarsened network      244  
Cohesion      89 ff  
Coincidence site lattice      103  
Collective behavior      5  
Collison event      66  
Coloumb interaction of nuclei      91  
Combination unit      317  
Commercial metal      120  
Compatibility      24 127  
Competitive isostructural ripening      197  
Competitive particle ripening      25 178 198  
Complementary field-effect transistor      315  
Complementary metal oxide field-effect transistor      316  
Complex, alloys      9  
Complex, instruction set      315 317  
Complex, loading situation      258  
Complex, systems      201  
Complicated shape      250  
Component model      233 ff  
Composite      114  
Computation time      93  
Computational materials science      9 12 28 249  
Computational materials science, definitions      13 ff  
Computational materials science, fundamentals      5 ff  
Computational materials science, introduction      5 ff  
Computational micromechanics      24  
Computational microstructure mechanics      24  
Computer, architecture      315 ff  
Computer, architecture, logical subdivision      317  
Computer, architecture, MIMD      317  
Computer, architecture, MISD      317  
Computer, architecture, multiple instruction stream-multiple data stream      317  
Computer, architecture, multiple instruction stream-single data stream      317  
Computer, architecture, parallel      315  
Computer, architecture, pipeline      315 317  
Computer, architecture, register      317  
Computer, architecture, SIMD      317  
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