Stability of Materials

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.

Proceedings of a NATO ASI held in Corfu, Greece, June 25-July 7, 1994

Numerical Simulations and Phenomenology.- Invited papers.- Monte Carlo Simulations of Surfaces and Interfaces in Materials.- Continuum Diffuse-Interface Model for Modeling Microstructural Stability.- Atomistic Studies of the Structure of Grain Boundaries and Dislocations.- Dislocation Patterns: Experiment, Theory and Simulation.- Computer Simulation of Fracture, Dislocations and Martensitic Transformations in Solids.- Contributed papers.- Continuous Phase Transitions at Surfaces of CuAu Alloy Models-A Monte Carlo Study of Surface Induced Order and Disorder.- Surface Ordering and Surface Segregation in Binary Alloys.- Relaxed Monte Carlo Simulations on Au-Ni Alloy.- Continuous Monte Carlo Simulation of Surfaces and of Interfaces of Mismatched Crystals.- Kinetics at Early Stages of Phase Separation and Ordering in Alloys.- The Gaussian Cluster Variation Method and its Application to the Thermodynamics of Transition Metals.- Kinetic Path for Disorder-Ll2 Transition Studied by the PPM.- Investigation of H-H (D-D) and H (D)-N Interactions in Nb and Ta by Means of Computer Simulation of Diffusion.- A Molecular Dynamics Simulation of Vibrational Properties and Diffusion of Copper Adatoms on a Copper (001) Surface.- The Order-Disorder Transition at a ?=17 Tilt Boundary in Cu3AU.- Monte Carlo Simulation of MBE Growth of GaAs Analysis of RHEED.- Electronic Structure Theories.- Invited papers.- Self-Consistent Green's Function Method for Random Surfaces and Interfaces.- Electronic Structure and Physical Properties.- Classical and First Principles Molecular Dynamics Simulations in Material Science:Application to Structural and Dynamical Properties of Free and Supported Clusters.- Contributed papers.- New Tight-Binding Methodology for Calculating Total Energy of Solids.-Contributions to the Total Energy of Random Alloys.- Competing Mechanisms for Ordering Tendencies in BCC CuAuZn2 and FCC AuFe Alloys.- A Novel Full Potential Contracted Plane Wave (FCPW-) Method for Electronic Structure Calculations on Complex Materials.- Effective Ising Hamiltonian for Surfaces of Metallic Alloys.- The Influence of Quasi-Particle Lifetimes and Electronic Topological Transitions on the Deviations from Vegard's Rule in Ag-Pd Alloys.- Electronic Structure and Stability of Al-Ge Alloys Under Pressure.- Prediction of Unsuspected Ordering Tendencies in Pd-Pt and Rh-Pt Alloys.- Energetic Effects in the Au-Ni System.- Electronic Topological Transitions and Phase Stability in Ag-Pd and Cu-Pt Alloys.- Energetics of the Light Actinides in a Full Charge Density Scheme.- Impurity Effects on Bonding Charge in Ni3AI.- Electronic Structure of Stacking Faults in Pd1-xCux, Pd1-xAgx and Agi-xAux Alloys.- Effects of Boron and Sulfur on the Ideal Yield Stress of Ni3Al - A First-Principles Approach.- Ab-Initio Calculation of the Lattice Relaxation in Dilute Alloys.- Prediction of Lattice Vibrations in Metastable and Unstable Transition Metal Systems.- Itinerant Magnetism of (001) Surfaces of Random Nickel-Copper and Iron-Vanadium Alloys.- Calculation of Spontaneous Resistance Anisotropy of Disordered Ferromagnetic Alloys.- Ab-Initio Based Atomistic Potentials and Application to Metallic Surface and Interface Structures.- On the Role of Non-Pair Potential Terms in Semiempirical Quantum-Mechanical Simulations.- A Comparative Ab Initio Study of Small Si and C Clusters.- Brillouin Zone Concept and Crystal Symmetry of Intermetallic High Pressure Phases.- Materials Properties and Characterization.- Invited papers.- TEM Characterization of Structural Defects.- Dislocationsand the Plasticity of Crystals.- Mechanical Properties of TiAl and TiAl-Base Alloys.- Structure-Property Relationship of Metal-Ceramic Interfaces.- Stability and Instability of Crystalline and Amorphous Phases at High Pressure.- Contributed papers.- Distributions of Dislocation Dissociation Widths.- An Atomistic Study of the Image Force on a Dislocation in a Bimaterial.- Slip Induced Configurational Energy Change in Binary Alloys.- Cyclic Creep Deformation Characteristics of Single Crystal of Nickel Base Superalloy CMSX 3.- An Electrochemical Model for Environmental Cracking of Metals.- Instability Phenomena in Al-Zn Alloys.- The Effect of Alloying Additions on the Interfacial Interactions at the Fe-Al Interface During Coating.- Radiation-Induced Disordering and Dissolution of LRO Precipitates in Disordered Matrix.- Non-equilibrium Solidification Microstructures in Alloys.- Variations of Long-Range Order in Ni3AI+B after Deformation by Cold-Rolling.- Surface Disorder and Surface Segregation in CU3AU: An X-Ray Scattering Study.- Short-Range Order Kinetics in ?-AuFe after Deformation and Recrystallization.- Stabilisation and Irreversibility of Martensite in Copper Base Shape Memory Alloys.- Crystal Structure and Physical Properties of High Pressure Hydrides.- Invited Lecturers.- Participants.- Authors.