Ebook: Interatomic Potential and Structural Stability: Proceedings of the 15th Taniguchi Symposium, Kashikojima, Japan, October 19–23, 1992

Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.

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Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.

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Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.
Content:
Front Matter....Pages I-X
Introduction....Pages 1-5
Front Matter....Pages 7-7
Parallel Computing and Order-N Methods....Pages 9-14
Ab Initio Effective-Medium Theory for Al....Pages 15-22
Angular-Dependent Many-Atom Bond-Order Potentials....Pages 23-32
Augmented-Plane-Wave Force Calculations for Transition-Metal Systems....Pages 33-41
Structural Optimization with the KKR Method and Its Application to Interstitial Impurities in Mg....Pages 42-53
Front Matter....Pages 55-55
Conjugate-Gradient Total-Energy Minimization: Defects in Silicon....Pages 57-66
Structural Trends in Clusters and Disordered Systems....Pages 67-76
Order-Disorder Phase Transition on the Si(001) Surface....Pages 77-87
First-Principles Structural Optimization of the Al/Si Surface....Pages 88-97
Alkali-Metal Adsorption on the Si(001) Surface....Pages 98-111
Structural and Vibrational Properties of Alkali Overlayers on Metals....Pages 112-120
Atomic and Electronic Structure of Some Exotic Surfaces Revealed by Scanning Tunneling Microscopy....Pages 121-130
Front Matter....Pages 131-131
Order and Phase Stability in Alloys....Pages 133-142
From Electronic Structure to Phase Diagrams....Pages 143-156
Phase Diagram for Long Period Stacking Variants....Pages 157-167
Kinetic Study of an Alloy Phase by the Path Probability Method....Pages 168-177
Front Matter....Pages 179-179
Correlated Wavefunction Quantum Monte-Carlo Approach to Solids....Pages 181-190
Quantum Monte-Carlo Calculations on Real Materials....Pages 191-200
Application of GGA to a Study of Structural and Magnetic Properties of 3d Transition Metals....Pages 201-210
Back Matter....Pages 223-227
Metal-Insulator Transition in Ni Compounds....Pages 211-222

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Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.
Content:
Front Matter....Pages I-X
Introduction....Pages 1-5
Front Matter....Pages 7-7
Parallel Computing and Order-N Methods....Pages 9-14
Ab Initio Effective-Medium Theory for Al....Pages 15-22
Angular-Dependent Many-Atom Bond-Order Potentials....Pages 23-32
Augmented-Plane-Wave Force Calculations for Transition-Metal Systems....Pages 33-41
Structural Optimization with the KKR Method and Its Application to Interstitial Impurities in Mg....Pages 42-53
Front Matter....Pages 55-55
Conjugate-Gradient Total-Energy Minimization: Defects in Silicon....Pages 57-66
Structural Trends in Clusters and Disordered Systems....Pages 67-76
Order-Disorder Phase Transition on the Si(001) Surface....Pages 77-87
First-Principles Structural Optimization of the Al/Si Surface....Pages 88-97
Alkali-Metal Adsorption on the Si(001) Surface....Pages 98-111
Structural and Vibrational Properties of Alkali Overlayers on Metals....Pages 112-120
Atomic and Electronic Structure of Some Exotic Surfaces Revealed by Scanning Tunneling Microscopy....Pages 121-130
Front Matter....Pages 131-131
Order and Phase Stability in Alloys....Pages 133-142
From Electronic Structure to Phase Diagrams....Pages 143-156
Phase Diagram for Long Period Stacking Variants....Pages 157-167
Kinetic Study of an Alloy Phase by the Path Probability Method....Pages 168-177
Front Matter....Pages 179-179
Correlated Wavefunction Quantum Monte-Carlo Approach to Solids....Pages 181-190
Quantum Monte-Carlo Calculations on Real Materials....Pages 191-200
Application of GGA to a Study of Structural and Magnetic Properties of 3d Transition Metals....Pages 201-210
Back Matter....Pages 223-227
Metal-Insulator Transition in Ni Compounds....Pages 211-222
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