Applied Computational Materials Modeling

by Bozzolo, Guillermo; Noebe, Ronald D.; Abel, Phillip B.

• ISBN13: 9780387231174
• ISBN10: 038723117X
• Edition: 1st
• Format: Hardcover
• Copyright: 2007-10-15
• Publisher: Springer Nature

Summary

The scope of the proposed book is to identify and emphasize the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. Compared to other areas in science where computational modeling has made substantial contributions to the development and growth of a particular field, computational materials modeling has been rather limited in its ability to insert itself as a major tool in materials design. The impression that computational modeling is simply an intellectual pursuit with no real life application has, in the long run, hindered the more widespread use of computational materials procedures by the mainstream materials community. Hence, the purpose of this book is to provide the average person working in the materials field with a more balanced perspective of the role that computational modeling can play in every day research and development efforts. This will by done by presenting a series of examples of the successful application of various computational modeling procedures (everything from first principles to quantum approximate to CALPHAD methods) to real life surface and bulk alloy problems.

Table of Contents

Preface	p. xv
AB Initio Modeling of Alloy Phase Equilibria
Introduction	p. 1
First-principles calculations of thermodynamic properties: Overview	p. 3
Thermodynamics of compositionally ordered solids	p. 4
Thermodynamics of compositionally disordered solids	p. 10
Cluster expansion formalism	p. 11
Determining ground-state structures	p. 15
Free energy calculations	p. 17
Free energy of phases with dilute disorder	p. 19
Integration of ab initio and CALPHAD methods for multicomponent alloy design	p. 20
Overview of CALPHAD approach	p. 21
Integrated ab initio and CALPHAD phase-stability modeling	p. 23
The Al-Nb system	p. 23
The Al-Hf system	p. 24
The Hf-Nb system	p. 25
The ternary Al-Hf-Nb system	p. 25
Computational kinetics of the Al-Hf-Nb system: Oxygen in bcc solid solution	p. 26
Conclusion	p. 28
Use of Computational Thermodynamics to Identify Potential Alloy Compositions For Metallic Glass Formation
Introduction	p. 35
Phase diagram features favoring glass formation	p. 36
Examples using computational thermodynamics to identify alloy compositions for glass formation	p. 40
Addition of Ti to improve the glass forming ability (GFA) of a known glass-forming Zr-Cu-Ni-Al alloy	p. 40
Synthesis of precursor amorphous alloy thin-films of oxide tunnel barriers used in magnetic tunnel junctions	p. 44
Conclusions	p. 50
How Does A Crystal Grow? Experiments, Models, And Simulations From The Nano- to The Micro-Scale Regime
Introduction	p. 56
Theory of atomic packing	p. 59
Discussion of experimental results, simulations, and atomic models	p. 61
The dodecahedral particle	p. 61
Surface reconstructed decahedron	p. 65
The Montejano's decahedron	p. 69
The symmetric truncated icosahedron	p. 70
The Decmon-like polyhedron	p. 72
Star polyhedral gold nanocrystals	p. 76
Conclusions	p. 81
Structural And Electronic Properties From First-Principles
Introduction	p. 85
First-principles methods	p. 86
Density functional theory	p. 87
Molecular dynamics with ab initio forces	p. 89
Algorithm development and coding improvement	p. 89
Wavelet bases	p. 90
Orthonormal wavelet bases for electronic structure calculations	p. 91
Methods based on scaling function expansions	p. 91
Wavelets and finite difference	p. 91
Methods based on wavelet expansions	p. 92
Applications	p. 93
Structure and dynamics of carbon fullerenes	p. 93
Shell structures of metal clusters	p. 95
Atomic shells	p. 97
Charge transfer	p. 98
Electronic shells	p. 98
Micro facets of metal surfaces	p. 100
Nanotechnology: Nanowires	p. 102
Shape memory alloys	p. 104
Conclusions	p. 106
Synergy Between Material, Surface Science Experiments And Simulations
Introduction	p. 109
Thermodynamical basis	p. 111
Thermodynamics of alloy formation	p. 112
Thermodynamics of surface segregation	p. 116
Surface segregation in disordered alloys	p. 117
Surface segregation in ordered alloys	p. 123
Stoichiometric ordered compounds	p. 123
Effect of temperature on the order in stoichiometric ordered compounds	p. 123
Segregation in stoichiometric ordered compounds	p. 125
Segregation in off-stoichiometric ordered compounds	p. 127
Monte Carlo simulations	p. 129
Introduction	p. 129
Statistical mechanics	p. 131
Monte Carlo simulations: The basics	p. 132
Monte Carlo simulations: Practical issues	p. 134
Beyond pair potentials	p. 138
The Embedded Atom Method	p. 139
The Modified Embedded Atom Method	p. 142
Evaluation	p. 147
Case studies	p. 147
Surface structure and segregation profile of the alloy Au75Pd2s(110)	p. 149
Cu segregation and ordering at the (110) surface of Ol75Pd25	p. 152
Face-related segregation reversal at Pt5o Ni5o surfaces	p. 155
Pt segregation to the (111) surface of ordered Pt80Fe2o	p. 159
Sn-segregation behavior and ordering at the alloy Pt75Sn25(111)	p. 161
Conclusions	p. 166
Integration of First-Principles Calculations, Calphad Modeling, And Phase-Field Simulations
Introduction	p. 171
Phase-field simulation principles	p. 173
CALPHAD modeling of materials properties	p. 178
CALPHAD modeling of thermodynamics	p. 179
CALPHAD modeling of atomic mobility	p. 182
CALPHAD modeling of molar volume	p. 184
First-principles calculations of materials properties	p. 186
First-principles calculations for finite temperatures	p. 186
First-principles calculations of solution phases	p. 188
First-principles calculations of interfacial energy	p. 189
Applications to Ni-Al	p. 190
First-principles calculations	p. 190
Interfacial energy between ¿ and ¿	p. 190
Structural stability of Ni-Mo compounds	p. 191
Thermodynamic properties of Al, Ni, Ni Al and Ni3Al	p. 192
SQS calculations of bcc, B2, and L12	p. 194
Lattice distortion and lattice parameters	p. 197
CALPHAD modeling	p. 197
Thermodynamic modeling of Ni-Mo	p. 197
Thermodynamic modeling of Ni-Al-Mo	p. 199
Atomic mobility modeling in Ni-Al and Ni-Al-Mo	p. 199
Lattice parameter modeling in Ni-Al and Ni-Al-Mo	p. 201
Phase-field simulations	p. 202
Interface models	p. 202
3D simulations of Ni-Al using the physical model	p. 204
3D simulations of Ni-Al and Ni-Al-Mo using the KKS model	p. 205
Conclusions	p. 210
Quantum Approximate Methods For The Atomistic Modeling of Multicomponent Alloys
Introduction	p. 215
The BFS method	p. 218
Relationship between BFS and ab initio methods	p. 224
Modeling of Ru AlX alloys	p. 227
The Ru-Al system	p. 230
The Ru-Al-Ni system	p. 231
The Ru-Al-Ta system	p. 234
The Ru-Al-Ta-Ni-W-Co-Re system	p. 237
Ni Al Ti Cu modeling	p. 238
Site occupancy of Ti and Cu (experiment)	p. 239
Site occupancy of Ti and Cu (BFS and Monte Carlo simulations)	p. 239
Atom-by-atom analysis of the ground state	p. 242
Ground state structure versus Cu concentration	p. 243
Local environment analysis of atomic coupling	p. 244
Local environment analysis of the ternary system	p. 246
Ti site preference in Ni Al	p. 246
Cu site preference in Ni Al	p. 248
Ti and Cu additions and interaction between point defects	p. 248
Ti and Cu interaction with antisite defects	p. 250
Ti and Cu interactions	p. 251
Conclusions	p. 252
Molecular Orbital Approach to Alloy Design
Introduction	p. 255
DV-Xa molecular orbital method	p. 257
Alloying parameters	p. 258
d-orbital energy level, Md	p. 258
Bond order, Bo	p. 260
Average parameters for an alloy	p. 261
Nickel-based superalloys	p. 262
New PHACOMP	p. 262
d-electrons concept	p. 263
Target region for alloy design	p. 264
Alloying vector	p. 264
Design of nickel based single crystal superalloys	p. 265
Iron alloys	p. 267
Second-nearest-neighbor interactions in bcc Fe	p. 267
Alloying parameters in bcc Fe and fcc Fe	p. 271
Local lattice strain induced by C and N in iron martensite	p. 271
Design of high Cr ferritic steels	p. 273
Alloying vector	p. 274
8 ferrite formation	p. 274
Trace of the evolution of ferritic steels	p. 275
Alloy design	p. 276
Titanium alloys	p. 277
Alloying parameters in bcc Ti	p. 277
Classification of commercially available alloys into ¿, ¿+ß, and ß-types	p. 277
Design of ß-type alloys	p. 279
Aluminum alloys	p. 280
Correlation of mechanical properties with classical parameters	p. 281
Alloying parameter, Mk	p. 282
A proposed method for the estimation of mechanical properties	p. 283
Estimation of the mechanical properties of aluminum alloys	p. 285
Non-heat treatable alloys	p. 285
Heat treatable alloys	p. 286
Strength map for alloy design	p. 287
Magnesium alloys	p. 288
Mk approach to the mechanical properties	p. 290
Design of heat-resistant Mg alloy	p. 292
Crystal structure maps for intermetallic compounds	p. 292
Hydrogen storage alloys	p. 294
Metal-hydrogen interaction	p. 294
Roles of hydride forming and non-forming elements	p. 295
Criteria for alloy design	p. 297
Alloy cluster suitable for hydrogen storage	p. 297
Alloy compositions	p. 299
Mg-based alloys	p. 299
A universal relation in electron density distributions in materials	p. 301
Conclusions	p. 303
Application of Computational And Experimental Techniques in Intelligent Design of Age-Hardenable Aluminum Alloys
Introduction	p. 307
Characterization of secondary phase and their structures	p. 309
Fundamental properties	p. 309
Crystalline structures	p. 309
Elastic constants	p. 311
Structural parameters	p. 311
Particle strength	p. 312
Morphology of 2nd Ps	p. 314
Thermal stability and evolution of 2nd Ps	p. 316
Evaluation of strengthening effects: Dislocation slip simulation	p. 318
Simulation methods	p. 321
Comparison with experiments	p. 323
¿′ {100}¿ in Al-Cu alloys	p. 323
{¿' + T1} phases in Al-Li-Cu alloys	p. 325
Predictions of optimum precipitate structures - Superposition of strengthening effects	p. 327
Spherical precipitates of bi-modal size distribution	p. 327
Mixture of two types of unshearable plate-like particles	p. 328
Stress-aging	p. 330
Background	p. 330
Stress oriented effect on plate precipitates	p. 330
Aligned precipitates effects on anisotropy	p. 335
Closure	p. 340
Multiscale Modeling of Intergranular Fracture in Metals
Introduction	p. 343
Coupling methods	p. 343
Quasicontinuum methods	p. 344
Equivalent continuum mechanics methods	p. 345
Constitutive-relation based scaling	p. 345
Multiscale modeling strategy	p. 348
Finite element modeling with cohesive zone models	p. 348
Molecular dynamics modeling	p. 349
Analysis	p. 352
Grain-boundary sliding	p. 352
Grain-boundary decohesion: Molecular Dynamics and Finite Element relationship	p. 353
Molecular Dynamics results	p. 355
Finite Element model	p. 357
Comparison between Finite Element and Molecular Dynamics models	p. 358
Defining a traction-displacement relationship from MD	p. 360
Discussion	p. 363
Multiscale Modeling of Deformation And Fracture in Metallic Materials
Introduction	p. 369
Atomistic simulation	p. 370
Overview	p. 370
Atomistic simulation methodology	p. 372
Connection with ab initio calculations	p. 374
Interface with dislocation dynamics and the continuum	p. 374
Case study: Fracture of nanocrystalline Ni	p. 376
Dislocation dynamics simulations of deformation	p. 379
DD methodologies	p. 381
Front-tracking approaches	p. 381
Level-set approach	p. 382
Coarse-grained DD: Link with the continuum	p. 383
Overview	p. 383
Methodologies	p. 384
Dislocation pattern formation	p. 384
Atomistic simulation	p. 385
DD simulation	p. 385
Summary	p. 386
Frontiers in Surface Analysis: Experiments And Modeling
Introduction	p. 391
Experimental results	p. 392
Theory: The BFS method	p. 393
Results	p. 395
Oxygen on Ru(0001): What do we """"see"""" with the STM on oxide surfaces?	p. 395
Ni Al(110): Using H2 beams to visualize the charge density of alloy surfaces	p. 400
Growth of Fe on Cu(100) and Cu(111): Intermixing and step decoration	p. 404
Fe4N(100) on Cu(100): A magnetism-driven surface reconstruction	p. 409
The Evolution of Composition And Structure at Metal-Metal Interfaces: Measurements And Simulations
Introduction	p. 415
Structure of metal-metal interfaces	p. 417
Experimental techniques	p. 419
Results and discussion	p. 422
Fe films on Al(001) and Al(110)	p. 422
Al(001) surface	p. 422
Al(110) surface	p. 425
Co films on Al(100) and Al(110)	p. 427
Al(100) surface	p. 427
Al(110) surface	p. 429
Pd films on Al(100) and Al(110)	p. 430
Al(001) surface	p. 430
Al(110) surface	p. 431
Ni films on Al(001), Al(110), and Al(111)	p. 432
Al(111) surface	p. 432
Al(110) surface	p. 434
Al(001) surface	p. 435
Ti films on Al(001), Al(110), and Al(111)	p. 436
Al(001) surface	p. 436
Al(110) surface	p. 438
Al(111) surface	p. 439
Computer modeling of interface evolution: Ni on Al surfaces	p. 440
Monte Carlo snapshots with VEGAS simulations	p. 440
Orientation dependence of the interface evolution	p. 442
Atomistic modeling of metal-metal interfaces using the BFS method	p. 445
Conclusion	p. 447
Modeling of Low Enrichment Uranium Fuels For Research And Test Reactors
Introduction	p. 451
The BFS method for alloys	p. 456
The U-Al system	p. 457
The U-Mo system	p. 459
The U-Si and U-Ge systems	p. 461
The Al-Mo system	p. 463
The Al-Si and Al-Ge systems	p. 463
The Mo-Si and Mo-Ge systems	p. 463
Modeling results for the Al/U-Mo interface	p. 463
The Al/U system	p. 465
The Al/U-Mo system	p. 465
Atom-by-atom analysis of Al deposition	p. 467
The role of Si in the interface	p. 472
The Al-Si/U system	p. 472
The Al-Si/U-Mo system	p. 474
The role of Ge in the interface	p. 477
The Al-Ge/U system	p. 479
The Al-Ge/U-Mo system	p. 479
Conclusions	p. 481
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