Computer-Aided Design of High-Temperature Materials

by Alexander Pechenik, Rajiv K. Kalia, Priya Vashishta

Overview

High-temperature materials is a fast-moving research area with numerous practical applications. Materials that can withstand extremely high temperatures and extreme environments are generating considerable attention worldwide; however, designing materials that have low densities, elevated melting temperatures, oxidation resistance, creep resistance, and intrinsic toughness encompass some of the most challenging problems in materials science.

The current search for high-temperature materials is largely based on traditional, trial-and-error experimental methods which are costly and time-consuming. An effective way to accelerate research in this field is to use recent advances in materials simulations and high performance computing and communications (HPCC) to guide experiments. This synergy between experiment and advanced materials modeling will significantly enhance the synthesis of novel high-temperature materials.

This volume collects recent work from experimental and computational scientists on high-temperature materials and emphasizes the potential for collaboration. It features state-of-the-art materials modeling and recent experimental developments in high-temperature materials. Topics include fundamental phenomena and properties; measurements and modeling of interfacial phenomena, stresses, growth of defects, strain, and fracture; and electronic structure and molecular dynamics.

Product Details

ISBN-13:	9780195120509
Publisher:	Oxford University Press
Publication date:	08/12/1999
Series:	Topics in Physical Chemistry
Pages:	538
Product dimensions:	6.20(w) x 9.20(h) x 1.20(d)

About the Author

Air Force Office of Scientific Research

both of Louisiana State University

Table of Contents

Creep of Silicon Nitride, S. M. Wiederhorn and W. E. LueckeGrain Boundary Chemistry and Creep Resistance of Alumina, M. P. Harmer et al.The Structures of Liquid Yttrium and Aluminum Oxides, Stuart Ansell, Shankar Krishnan, and David L. PriceCreep Damage Processes in Structural Ceramics: Experimental Studies and Their Implications for Computational Modeling, Richard A. PageInsights on Deformation Mechanisms from Atomistic Modeling of Structural Instability in Solids, C. S. Jayanthi et al.Molecular Dynamics Simulation of the Sintering Process of *B-SiC Nanoparticles, Shi-He Wang, Philip C. Clapp, and Jon A. RifkinDynamic Fracture in Nanophase Ceramics and Diamond Films: Multimillion Atom Parallel Molecular-Dynamics Simulations, Andrey Omeltchenko et al.Scaling Phenomena in Crack Propagation, E. Bouchard and P. DaguierEffect of Small Aluminum Additions on Mechanical, Elastic and Structural Properties of Monocrystalline C11[b MoSi[2, P. Peralta et al.Nearly Singular Fields: Electrostatics and Elastostatics of Composite Materials, L. GreengardEnergy Minimization and Nonlinear Problems in Polycrystalline Solids, Kaushik BhattacharyaInfluence of the Interface on the Thermal Conductivity of Composites Containing Perfectly Conducting or Perfectly Insulating Particles, Robert LiptonCoarsening of Directionally-Solidified Eutectic Microstructures, Alan J. ArdellFingering Instability in Dislocation Motion, Robin L. B. Selinger and Ming LiAn Alternative Mechanism for the Formation of Split Patterns of β' Precipitates in Ni-Al Alloys, D. Banerjee, R. Banerjee, and Y. WangDirectional Solidification of Eutectic Ceramics, Ali SayirComputer Simulation of Microstructural Evolution under External Stresses, D. Y. Li and L. Q. ChenThe Weak Interface between Monazites and Refractory Ceramic Oxides, Peter E. D. Morgan et al.Structural Correlations and Stress Distribution at Silicon/Silicon Nitride Interface, Martina E. Bachlechner et al.Neutron-Scattering Studies of Nitride, Oxide, and Phosphate Ceramics and Their Relationship with Molecular Dynamics Simulations of High-Temperature Properties, C.-K. LoongNeutron Scattering Characterization of Microstructure in Uranium Silicides, Ceramic Composites and Ni-Based Alloys, James W. Richardson, Jr.Fundamental Studies of Surfaces and Interfaces at High Temperature via Microdesigned Interfaces, James D. Powers, Mikito Kitayama, and Andreas M. GlaeserAnalytic Bond-Order Potentials: Bridging the Electronic-Atomistic Length-Scale Gap, I. Oleinik et al.Ab Initio Calculations of Interfaces in Materials: Grain Boundaries in SiC and SiC/Al Interfaces, Masanori Kohyama and John HoekstraStructure and Dynamics of Consolidation and Fracture in Nanophase Ceramics via Parallel Molecular Dynamics, Kenji Tsuruta et al.Interfaces in Oxide Fiber-Oxide Matrix Ceramic Composites, Richard W. Goettler et al.Hybrid Classical and Quantum Modeling of Defects, Interfaces, and Surfaces, D. E. Ellis et al.First-Principles Pseudopotential Data Base of Silica, L. H. Yang and C. MailhiotStructural Correlations in Amorphous SiO[2 at High Pressures, José P. Rino et al.Development of a Variational Augmented Plane Wave Method and Its Application to the Electronic Structure of Ionic Compounds, Hiroshi Iyetomi, Hideaki Kikuchi, and Akira HasegawaBand-Theoretical Approach to the Superionic Conductivity of Solid Electrolytes, Hideaki Kikuchi, Hiroshi Iyetomi, and Akira HasegawaThe DOE Accelerated Strategic Computing Initiative: Challenges and Opportunities for Predictive Materials Simulation Capabilities, Christian MailhiotCollaborative Virtual Reality Environments for Computational Science and Design, Michael E. Papka, Rick Stevens, and Matthew SzymanskiMultilevel Algorithms for Computational High-Temperature Materials Research, Aiichiro Nakano et al.Modified Gauss Point Method and Its Application in HTMS, Ming L. Wang and Zhen Lei ChenIssues Involving Structural Stabilities in Multilayered Materials and Intermetallic Compounds, H. L. FraserRecent Advances in High Performance Computer Simulations for Materials Science, P. S. Lomdahl et al.Multiscale Modeling of Polycrystalline Covalent Ceramics, D. W. Brenner et al.High Temperature Thermal Property Prediction for MgO, KCl and ZnS, Kai Wang and Robert R. ReeberFailure of Herring's Sintering Law at the Nanoscale, Pei Zeng, Philip C. Clapp, and Jon A. RifkinAtomistic Simulation of MEMS Devices via the Coupling of Length Scales, Jeremy Q. BroughtonThermoelastic Properties of Layered Perovskites: A Non-Empirical Density Functional Theory Approach, Andrew V. G. Chizmeshya, W. T. Petusky, and G. H. WolfIndex