## Stability of MaterialsA. Gonis, Josef Kudrnovský, Patrice E.A. Turchi Engineering materials with desirable physical and technological properties requires understanding and predictive capability of materials behavior under varying external conditions, such as temperature and pressure. This immediately brings one face to face with the fundamental difficulty of establishing a connection between materials behavior at a microscopic level, where understanding is to be sought, and macroscopic behavior which needs to be predicted. Bridging the corresponding gap in length scales that separates the ends of this spectrum has been a goal intensely pursued by theoretical physicists, experimentalists, and metallurgists alike. Traditionally, the search for methods to bridge the length scale gap and to gain the needed predictive capability of materials properties has been conducted largely on a trial and error basis, guided by the skill of the metallurgist, large volumes of experimental data, and often ad hoc semi phenomenological models. This situation has persisted almost to this day, and it is only recently that significant changes have begun to take place. These changes have been brought about by a number of developments, some of long standing, others of more recent vintage. |

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### Contents

3 | |

Continuum DiffuseInterface Model for Modeling Microstructural Stability | 37 |

Atomistic Studies of the Structure of Grain Boundaries and Dislocations | 53 |

Experiment Theory and Simulation | 99 |

Computer Simulation of Fracture Dislocations and Martensitic Transformations in Solids | 137 |

Contributed papers | 165 |

Surface Ordering and Surface Segregation in Binary Alloys | 173 |

Relaxed Monte Carlo Simulations on AuNi Alloy | 179 |

Energetics of the Light Actinides in a Full Charge Density Scheme | 393 |

Impurity Effects on Bonding Charge in Ni3Al | 401 |

Electronic Structure of Stacking Faults in Pd 1xCux Pd 1xAgx and Ag1xAux Alloys | 407 |

Effects of Boron and Sulfur on the Ideal Yield Stress of Ni3Al A FirstPrinciples | 413 |

AbInitio Calculation of the Lattice Relaxation in Dilute Alloys | 419 |

Prediction of Lattice Vibrations in Metastable and Unstable Transition Metal | 425 |

Itinerant Magnetism of 001 Surfaces of Random NickelCopper and IronVanadium | 431 |

Calculation of Spontaneous Resistance Anisotropy of Disordered Ferromagnetic | 437 |

Continuous Monte Carlo Simulation of Surfaces and of Interfaces of Mismatched | 185 |

Kinetics at Early Stages of Phase Separation and Ordering in Alloys | 191 |

Kinetic Path for DisorderL12 Transition Studied by the PPM | 205 |

Investigation of HH DD and H DN Interactions in Nb and Ta by Means | 211 |

A Molecular Dynamics Simulation of Vibrational Properties and Diffusion | 217 |

The OrderDisorder Transition at a X17 Tilt Boundary in Cu3Au | 223 |

Monte Carlo Simulation of MBE Growth of GaAs Analysis of RHEED | 229 |

Invited papers | 237 |

Electronic Structure and Physical Properties | 265 |

Contributed papers | 325 |

Contributions to the Total Energy of Random Alloys | 333 |

Competing Mechanisms for Ordering Tendencies in BCCCuAuZn2 and FCC AuFe | 339 |

A Novel Full Potential Contracted Plane Wave FCPW Method for Electronic Structure | 347 |

Effective Ising Hamiltonian for Surfaces of Metallic Alloys | 355 |

The Influence of QuasiParticle Lifetimes and Electronic Topological Transitions on | 361 |

Electronic Structure and Stability of AlGe Alloys Under Pressure | 367 |

Prediction of Unsuspected Ordering Tendencies in PdPt and RhPt Alloys | 375 |

Energetic Effects in the AuNi System | 381 |

Electronic Topological Transitions and Phase Stability in AgPd and CuPt Alloys | 387 |

AbInitio Based Atomistic Potentials and Application to Metallic Surface | 443 |

On the Role of NonPair Potential Terms in Semiempirical QuantumMechanical | 449 |

A Comparative Ab Initio Study of Small Si and C Clusters | 455 |

Brillouin Zone Concept and Crystal Symmetry of Intermetallic High Pressure | 465 |

Invited papers | 473 |

Dislocations and the Plasticity of Crystals | 509 |

Mechanical Properties of TiAl and TiĺlBase Alloys | 547 |

StructureProperty Relationship of MetalCeramic Interfaces | 581 |

Stability and Instability of Crystalline and Amorphous Phases at High Pressure | 615 |

Contributed papers | 645 |

Cyclic Creep Deformation Characteristics of Single Crystal of Nickel Base Superalloy | 663 |

The Effect of Alloying Additions on the Interfacial Interactions at the FeAl | 681 |

Variations of LongRange Order in Ni3Al3+B after Deformation by ColdRolling | 699 |

ShortRange Order Kinetics in oAuFe after Deformation and Recrystallization | 713 |

Crystal Structure and Physical Properties of High Pressure Hydrides | 725 |

Invited Lecturers | 733 |

741 | |

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### Common terms and phrases

Acta Metall alloys approximation atomistic atoms average behavior bonding Brillouin zone bulk Burgers vector calculations cell charge density clusters coefficient component composition concentration configuration constant core corresponding crack critical cross-slip curve defects deformation dependence diffusion disordered displacement effect elastic electronic structure equation equilibrium experimental Fermi field Figure formation fracture free energy function gamma Gonis grain boundaries Green's function impurity increase interaction interface Intermetallic Ising model kinetic lamellar lattice layer Lett magnetic martensite matrix mechanism metastable method microstructure molecular dynamics Ni3Al observed obtained order parameter orientation phase diagram phonon Phys Physics potential pressure properties PST crystals range region relaxation screw dislocation shear simulations slip plane solid Stability of Materials stacking fault stoichiometry strain substrate surface symmetry temperature theory thermal thermodynamic total energy transformation transition transition metals values Vitek yield stress