Computer-Aided Design of High-Temperature Materials

by Pechenik, Alexander; Kalia, Rajiv K.; Vashishta, Priya

• ISBN13: 9780195120509
• ISBN10: 0195120507
• Format: Hardcover
• Copyright: 1999-08-12
• Publisher: Oxford University Press

Summary

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.

Table of Contents

Creep of Silicon Nitride	3	(15)
S.M. Wiederhorn
W.E. Luecke
Grain Boundary Chemistry and Creep Resistance of Alumina	18	(16)
M. P. Harmer
H. M. Chan
J. M. Rickman
J. Cho
Y.-Z. Li
The Structures of Liquid Yttrium and Aluminum Oxides	34	(13)
Stuart Ansell
Shankar Krishnan
David L. Price
Creep Damage Processes in Structural Ceramics: Experimental Studies and their Implications for Computational Modeling	47	(8)
Richard A. Page
Insights on Deformation Mechanisms from Atomistic Modeling of Structural Instability in Solids	55	(12)
C. S. Jayanthi
M. Tang
S. Y. Wu
J. A. Cocks
S. Yip
Molecular Dynamics Simulation of the Sintering Process of Beta-SiC Nanoparticles	67	(14)
Shi-He Wang
Philip C. Clapp
Jon A. Rifkin
Dynamic Fracture in Nanophase Ceramics and Diamond Films: Multimillion Atom Parallel Molecular-Dynamics Simulations	81	(24)
Andrey Omeltchenko
Kenji Tsuruta
Aiichiro Nakano
Rajiv Kalia
Priya Vashishta
Olga Shenderova
Donald W. Brenner
Scaling Phenomena in Crack Propagation	105	(16)
E. Bouchaud
P. Daguier
Effect of Small Aluminum Additions on Mechanical, Elastic and Structural Properties of Monocrystalline C11(b) MoSi(2)	121	(10)
P. Peralta
F. Chu
S. A. Maloy
P. Santiago
J. J. Petrovic
T. E. Mitchell
Nearly Singular Fields: Electrostatics and Elastostatics of Composite Materials	131	(8)
L. Greengard
Energy Minimization and Nonlinear Problems in Polycrystalline Solids	139	(10)
Kaushik Bhattacharya
Influence of the Interface on the Thermal Conductivity of Composites Containing Perfectly Conducting or Perfectly Insulating Particles	149	(14)
Robert Lipton
Coarsening of Directionally-Solidified Eutectic Microstructures	163	(20)
Alan J. Ardell
Fingering Instability in Dislocation Motion	183	(4)
Robin L. B. Selinger
Ming Li
An Alternative Mechanism for the Formation of Split Patterns of Gamma' Precipitates in Ni-Al Alloys	187	(10)
D. Banerjee
R. Banerjee
Y. Wang
Directional Solidification of Eutectic Ceramics	197	(15)
Ali Sayir
Computer Simulation of Microstructural Evolution under External Stresses	212	(17)
D. Y. Li
L. Q. Chen
The Weak Interface Between Monazites and Refractory Ceramic Oxides	229	(15)
Peter E.D. Morgan
David B. Marshall
Janet B. Davis
Robert M. Housley
Structural Correlations and Stress Distribution at Silicon/Silicon Nitride Interface	244	(12)
Martina E. Bachlechner
Andrey Omeltchenko
Kenji Tsuruta
Aiichiro Nakano
Rajiv K. Kalia
Priya Vashishta
Ingvar Ebbsjo
Anupam Madhukar
Neutron-Scattering Studies of Nitride, Oxide, and Phosphate Ceramics and Their Relationship with Molecular Dynamics Simulations of High-Temperature Properties	256	(11)
C.-K. Loong
Neutron Scattering Characterization of Microstructure in Uranium Silicides, Ceramic Composites and Ni-Based Alloys	267	(10)
James W. Richardson, Jr.
Fundamental Studies of Surfaces and Interfaces at High Temperature via Microdesigned Interfaces	277	(18)
James D. Powers
Mikito Kitayama
Andreas M. Glaeser
Analytic Bond-Order Potentials: Bridging the Electronic-Atomistic Length-Scale Gap	295	(12)
I. Oleinik
M. Aoki
J. E. Butler
A. P. Sutton
D. G. Pettifor
Ab Initio Calculations of Interfaces in Materials: Grain Boundaries in SiC and SiC/Al Interfaces	307	(16)
Masanori Kohyama
John Hoekstra
Structure and Dynamics of Consolidation and Fracture in Nanophase Ceramics via Parallel Molecular Dynamics	323	(10)
Kenji Tsuruta
Jinghan Wang
Andrey Omeltchenko
Aiichiro Nakano
Rajiv K. Kalia
Priya Vashishta
Interfaces in Oxide Fiber-Oxide Matrix Ceramic Composites	333	(17)
Richard W. Goettler
Sankar Sambasivan
Vinayak Dravid
Steve Kim
Hybrid Classical and Quantum Modeling of Defects, Interfaces, and Surfaces	350	(15)
D. E. Ellis
K. Mundim
V. P. Dravid
J. W. Rylander
First-Principles Pseudopotential Data Base of Silica	365	(9)
L. H. Yang
C. Mailhiot
Structural Correlations in Amorphous SiO(2) at High Pressures	374	(10)
Jose P. Rino
Aiichiro Nakano
Rajiv K. Kalia
Priya Vashishta
Development of a Variational Augmented Plane Wave Method and Its Application to the Electronic Structure of Ionic Compounds	384	(9)
Hiroshi Iyetomi
Hideaki Kikuchi
Akira Hasegawa
Band-Theoretical Approach to the Superionic Conductivity of Solid Electrolytes	393	(9)
Hideaki Kikuchi
Hiroshi Iyetomi
Akira Hasegawa
The DOE Accelerated Strategic Computing Initiative: Challenges and Opportunities for Predictive Materials Simulation Capabilities	402	(8)
Christian Mailhiot
Collaborative Virtual Reality Environments for Computational Science and Design	410	(12)
Michael E. Papka
Rick Stevens
Matthew Szymanski
Multilevel Algorithms for Computational High-Temperature Materials Research	422	(7)
Aiichiro Nakano
Timothy Campbell
Rajiv K. Kalia
Priya Vashishta
Modified Gauss Point Method and Its Application in HTMS	429	(10)
Ming L. Wang
Zhen Lei Chen
Issues Involving Structural Stabilities in Multilayered Materials and Intermetallic Compounds	439	(16)
H. L. Fraser
Recent Advances in High Performance Computer Simulations for Materials Science	455	(6)
P. S. Lomdahl
D. M. Beazley
S. J. Zhou
B. L. Holian
Multiscale Modeling of Polycrystalline Covalent Ceramics	461	(12)
D. W. Brenner
O. A. Shenderova
L. H. Yang
A. Nazarov
A. E. Romanov
High Temperature Thermal Property Prediction for MgO, KCl and ZnS	473	(10)
Kai Wang
Robert R. Reeber
Failure of Herring's Sintering Law at the Nanoscale	483	(8)
Pei Zeng
Philip C. Clapp
Jon A. Rifkin
Atomistic Simulation of MEMS Devices via the Coupling of Length Scales	491	(15)
Jeremy Q. Broughton
Thermoelastic Properties of Layered Perovskites: A Non-Empirical Density Functional Theory Approach	506	(15)
Andrew V. G. Chizmeshya
W. T. Petusky
G. H. Wolf
Index	521