Applied Computational Materials Modeling: Theory, Simulation and Experiment

501 Pages·2007·24.943 MB·English

by  Axel van de Walle, Gautam Ghosh, Mark Asta (auth.), Guillermo Bozzolo, Ronadl D. Noebe, Phillip B. Abel, D.R. Vij (eds.)

APPLIED COMPUTATIONAL
MATERIALS MODELING
Theory, Simulation and
Experiment
APPLIED COMPUTATIONAL
MATERIALS MODELING
Theory, Simulation and
Experiment
Edited by
Guillermo Bozzolo
Ohio Aerospace Institute
Cleveland, OH, USA
Ronald D. Noebe
NASA Glenn Research Center
Cleveland, OH, USA
Phillip B. Abel
NASA Glenn Research Center
Cleveland, OH, USA
Springer
Guillermo Bozzolo
Ohio Aerospace Institute
Cleveland, OH, USA
Ronald D. Noebe
NASA Glenn Research Center
Cleveland, OH, USA
Phillip B. Abel
NASA Glenn Research Center
Cleveland, OH, USA
Consulting Editor: D.R. Vij
Applied Computational Materials Modeling: Theory, Simulation and Experiment
Library of Congress Control Number: 2006925906
ISBN 10: 0-387-23117-X
ISBN 13: 978-0-387-23117-4
ISBN 10: 0-387-34565-5 (e-book)
Printed on acid-free paper.
© 2007 Springer Science+Business Media, LLC.
All rights reserved. This work may not be translated or copied in whole or in part
without the written permission of the publisher (Springer Science+Business
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CONTENTS
Preface xv
1. AB INITIO MODELING OF ALLOY PHASE EQUILIBRIA
A. van de Walle, G. Ghosh, M. Asta
1. Introduction 1
2. First-principles calculations of thermodynamic properties:
Overview 3
3. Thermodynamics of compositionally ordered solids 4
4. Thermodynamics of compositionally disordered solids 10
4.1 Cluster expansion formalism 11
4.2 Determining groimd-state structures 15
4.3 Free energy calculations 17
4.4 Free energy of phases with dilute disorder 19
5. Integration of ab initio and CALPHAD methods for
multicomponent alloy design 20
5.1 Overview of CALPHAD approach 21
5.2 Integrated ab initio and CALPHAD phase-stability
modeling 23
5.2.1 The Al-Nb system 23
5.2.2 The Al-Hf system 24
5.2.3 The Hf-Nb system 25
5.2.4 The ternary Al-Hf-Nb system 25
5.3 Computational kinetics of the Al-Hf-Nb system: Oxygen
in bcc solid solution 26
6. Conclusion 28
VI
2. USE OF COMPUTATIONAL THERMODYNAMICS TO
IDENTIFY POTENTIAL ALLOY COMPOSITIONS FOR
METALLIC GLASS FORMATION
Y.A. Chang
1. Introduction 35
2. Phase diagram features favoring glass formation 36
3. Examples using computational thermodynamics to identify
alloy compositions for glass formation 40
3.1 Addition of Ti to improve the glass forming ability (GFA)
of a known glass-forming Zr-Cu-Ni-Al alloy 40
3.2 Synthesis of precursor amorphous alloy thin-fihns of oxide
tunnel barriers used in magnetic tunnel junctions 44
4. Conclusions 50
3. HOW DOES A CRYSTAL GROW? EXPERIMENTS,
MODELS, AND SIMULATIONS FROM THE NANO- TO
THE MICRO-SCALE REGIME
J.L. Rodriguez-Lopez, J.M. Montejano-Carrizales, M. Jose-Yacamdn
1. Introduction 56
2. Theory of atomic packing 59
3. Discussion of experimental results, simulations, and atomic
models 61
3.1 The dodecahedral particle 61
3.2 Surface reconstructed decahedron 65
3.3 The Montejano's decahedron 69
3.3.1 The symmetric truncated icosahedron 70
3.3.2 The Decmon-like polyhedron 72
3.4 Star polyhedral gold nanocrystals 76
4. Conclusions 81
4. STRUCTURAL AND ELECTRONIC PROPERTIES FROM
FIRST-PRINCIPLES
X.Q. Wang
1. Introduction 85
2. First-principles methods 86
2.1 Density functional theory 87
2.2 Molecular dynamics with ab initio forces 89
2.3 Algorithm development and coding improvement 89
2.4 Wavelet bases 90
Vll
2.4.1 Orfhonormal wavelet bases for electronic structure
calculations 91
2.4.2 Methods based on scaling function expansions 91
2.4.3 Wavelets and finite difference 91
2.4.4 Methods based on wavelet expansions 92
3. Applications 93
3.1 Structure and dynamics of carbon fuUerenes 93
3.2 Shell structures of metal clusters 95
3.2.1 Atomic shells 97
3.2.2 Charge transfer 98
3.2.3 Electronic shells 98
3.3 Microfacets of metal surfaces 100
3.4 Nanotechnology: Nanowires 102
3.5 Shape memory alloys 104
4. Conclusions 106
5. SYNERGY BETWEEN MATERIAL, SURFACE SCIENCE
EXPERIMENTS AND SIMULATIONS
C. Creemers, S. Helfensteyn, J. Luyten, M. Schurmans
1. Introduction 109
2. Thermodynamical basis Ill
2.1 Thermodynamics of alloy formation 112
2.2 Thermodynamics of surface segregation 116
2.2.1 Surface segregation in disordered alloys 117
2.2.2 Surface segregation in ordered alloys 123
2.2.2.1 Stoichiometric ordered compounds 123
2.2.2.1.1 Effect of temperature on the
order in stoichiometric
ordered compounds 123
2.2.2.1.2 Segregation in stoichiometric
ordered compounds 125
2.2.2.2 Segregation in off-stoichiometric ordered
compounds 127
3. Monte Carlo simulations 129
3.1 Introduction 129
3.2 Statistical mechanics 131
3.3 Monte Carlo simulations: The basics 132
3.4 Monte Carlo simulations: Practical issues 134
4. Beyond pair potentials 138
4.1 The Embedded Atom Method 139
4.2 The Modified Embedded Atom Method 142
4.3 Evaluation 147
VUl
5. Case studies 147
5.1 Surface structure and segregation profile of the alloy
AU75Pd25(110) 149
5.2 Cu segregation and ordering at the (110) surface of
CuvsPdzs 152
5.3 Face-related segregation reversal at PtsoNiso surfaces 155
5.4 Ft segregation to the (111) surface of ordered Ft8oFe2o 159
5.5 Sn-segregation behavior and ordering at the alloy
Ft75Sn25(lll) 161
6. Conclusions 166
INTEGRATION OF FIRST-PRINCIPLES
CALCULATIONS, CALPHAD MODELING,
AND PHASE-FIELD SIMULATIONS
Z.-K. Liu andL.-Q. Chen
1. Introduction 171
2. Pliase-field simulation principles 173
3. CALPHAD modeling of materials properties 178
3.1 CALPHAD modeling of themiodjTiatnics 179
3.2 CALPHAD modeling of atomic mobility 182
3.3 CALPHAD modeling of molar volume 184
4. First-principles calculations of materials properties 186
4.1 First-principles calculations for finite temperatures 186
4.2 First-principles calculations of solution phases 188
4.3 First-principles calculations of interfacial energy 189
5. Applications to Ni-Al 190
5.1 First-principles calculations 190
5.1.1 Interfacial energy between Yand/ 190
5.1.2 Structural stability of Ni-Mo compounds 191
5.1.3 Thermodynamic properties of Al, Ni, NiAl
andNisAl 192
5.1.4 SQS calculations of bcc, B2, andLlj 194
5.1.5 Lattice distortion and lattice parameters 197
5.2 CALPHAD modeling 197
5.2.1 Thermodjmamic modeling of Ni-Mo 197
5.2.2 Thermod)aiamic modeling of Ni-Al-Mo 199
5.2.3 Atomic mobility modeling in Ni-Al and Ni-Al-Mo... 199
5.2.4 Lattice parameter modeling in Ni-Al and Ni-Al-Mo.. 201
5.3 Phase-field simulations 202
5.3.1 Interface models 202
5.3.2 3D simulations of Ni-Al using the physical model.... 204
IX
5.3.3 3D simulations of Ni-Al and Ni-Al-Mo using the
KKS model 205
6. Conclusions 210
7. QUANTUM APPROXIMATE METHODS FOR THE
ATOMISTIC MODELING OF MULTICOMPONENT
ALLOYS
G. Bozzolo, J. Garces, H. Mosca, P. Gargano, R.D. Noebe, P. Abel
1. Introduction 215
2. The BFS method 218
3. Relationship between BFS and ab initio methods 224
4. Modeling of RuAIX aUoys 227
4.1 The Ru-Al system 230
4.2 The Ru-Al-Ni system 231
4.3 The Ru-Al-Ta system 234
4.4 The Ru-Al-Ta-Ni-W-Co-Re system 237
5. NiAlTiCu modeling 238
5.1 Site occupancy of Ti and Cu (experiment) 239
5.2 Site occupancy of Ti and Cu (BFS and Monte Carlo
simulations) 239
5.3 Atom-by-atom analysis of the ground state 242
5.4 Ground state structure versus Cu concentration 243
5.5 Local environment analysis of atomic coupling 244
5.6 Local environment analysis of the ternary system 246
5.6.1 Ti site preference in NiAl 246
5.6.2 Cu site preference in NiAl 248
5.6.3 Ti and Cu additions and interaction between point
defects 248
5.6.4 Ti and Cu interaction with antisite defects 250
5.6.5 Ti and Cu interactions 251
6. Conclusions 252
8. MOLECULAR ORBITAL APPROACH TO ALLOY DESIGN
M Morinaga, Y. Murata, H. Yukawa
1. Introduction 255
2. DV-Xa molecular orbital method 257
3. Alloying parameters 258
3.1 <3?-orbital energy level, Md 258
3.2 Bond order, Bo 260
3.3 Average parameters for an alloy 261
4. Nickel-based superalloys 262
4.1 New PHACOMP 262
4.2 J-electrons concept 263
4.2.1 Target region for alloy design 264
4.2.2 Alloying vector 264
4.3 Design of nickel based single crystal superalloys 265
5. Iron alloys 267
5.1 Second-nearest-neighbor interactions in bcc Fe 267
5.2 Alloying parameters in bcc Fe and fee Fe 271
5.3 Local lattice strain induced by C and N in iron martensite... 271
5.4 Design of high Cr ferritic steels 273
5.4.1 Alloying vector 274
5.4.2 5 ferrite formation 274
5.4.3 Trace of the evolution of ferritic steels 275
5.4.4 Alloy design 276
6. Titanium alloys 277
6.1 Alloying parameters in bcc Ti 277
6.2 Classification of commercially available alloys into a,
a+P, and P-types 277
6.3 Design of P-type alloys 279
7. Aluminum alloys 280
7.1 Correlation of mechanical properties with classical
parameters 281
7.2 Alloying parameter, Mk 282
7.3 A proposed method for the estimation of mechanical
properties 283
7.4 Estimation of the mechanical properties of aluminum
alloys 285
7.4.1 Non-heat treatable alloys 285
7.4.2 Heat treatable alloys 286
7.4.3 Strength map for alloy design 287
8. Magnesium alloys 288
8.1 Mk approach to the mechanical properties 290
8.2 Design of heat-resistant Mg alloy 292
9. Crystal structure maps for intermetallic compounds 292
10. Hydrogen storage alloys 294
10.1 Metal-hydrogen interaction 294
10.2 Roles of hydride forming and non-forming elements 295
10.3 Criteria for alloy design 297
10.3.1 Alloy cluster suitable for hydrogen storage 297
10.3.2 Alloy compositions 299
10.3.3 Mg-based alloys 299
XI
11. A universal relation in electron density distributions in
materials 301
12. Conclusions 303
9. APPLICATION OF COMPUTATIONAL AND
EXPERIMENTAL TECHNIQUES IN INTELLIGENT
DESIGN OF AGE-HARDENABLE ALUMINUM ALLOYS
A. Zhu, G.J. Shiflet, E.A. Starke Jr.
1. Introduction 307
2. Characterization of secondary phase and their structures 309
2.1 Fundamental properties 309
2.1.1 Crystalline structures 309
2.1.2 Elastic constants 311
2.2 Structural parameters 311
2.2.1 Particle strength 312
2.2.2 Morphology of 2°'' Ps 314
2.3 Thermal stability and evolution of 2°^ Ps 316
3. Evaluation of strengthening effects: Dislocation slip
simulation 318
3.1 Simulation methods 321
3.2 Comparison with experiments 323
3.2.1 e' {100}„ in Al-Cu alloys 323
3.2.2 {5'+ Ti} phases in Al-Li-Cu alloys 325
3.3 Predictions of optimum precipitate structures -
Superposition of strengthening effects 327
3.3.1 Spherical precipitates of bi-modal size distribution... 327
3.3.2 Mixture of two types of unshearable plate-like
particles 328
4. Stress-aging 330
4.1 Background 330
4.2 Stress oriented effect on plate precipitates 330
4.3 Aligned precipitates effects on anisotropy 335
5. Closure 340
10. MULTISCALE MODELING OF INTERGRANULAR
FRACTURE IN METALS
V. Yamakov, D.R. Phillips, E. Saether, E.H. Glaessgen
1. Introduction 343
1.1 Coupling methods 343
1.2 Quasicontinuum methods 344