Frontiers in Materials Modelling and Design : Proceedings of the Conference on Frontiers in Materials Modelling and Design, Kalpakkam, 20-23 August, 1996

, by Conference on Frontiers in Materials Modelling and Design (1996 Kalpa; Sengupta, Surajit; Raj, Baldev; Kumar, Vijay; Kumar, Vijay; Sengupta, Surajit; Raj, Baldev

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ISBN: 9783540633945 | 3540633944
Cover: Hardcover
Copyright: 1/1/1998

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Part I Introduction

(8)

Materials Modelling and Design: An Introduction

(8)

Vijay Kumar

Surajit Sengupta

Baldev Raj

Part II Methodologies

(90)

Computational Modelling of Atomic-Scale Defect Phenomena in Compound Semiconductors

(26)

R. M. Nieminen

T. Mattila

S. Poykko

The Generalized-Gradient Approximation to Density Functional Theory and Bonding

(14)

D. C. Patton

M. Pederson

D. V. Porezag

Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft Pseudopotential

(8)

T. Hoshi

T. Fujiwara

Quantum Simulations Using Linear Scaling Methods: Clusters on Surfaces

(6)

G. Galli

A. Canning

F. Mauri

Electronic Structure of Disordered Alloys

(24)

R. Prasad

Computer Simulation of Structure and Dynamics in Complex Materials

(12)

S. L. Chaplot

Part III Alloys

101

(48)

First-Principles Thermodynamics of Alloys

101

(7)

J. M. Sanchez

Electronic Structure of Binary Systems

108

(13)

G. P. Das

First-Principles Phase Stability Study of Metallic Alloys

121

(6)

P. P. Singh

First-Principles Approach to Ordering and Clustering Behavior in Metallic Alloys: Application to Al-Li and Ni-Mo Systems

127

(10)

A. Arya

S. Banerjee

G. P. Das

Thermochemical Modeling of Ternary Alloys from Binary Systems

137

(5)

R. Ganesan

S. Vana Varamban

Superconductivity in Zr(2)Rh and its Hydrides: Theory and Experiment

142

(7)

H. G. Salunke

G. P. Das

V. C. Sahni

P. Raj

Part IV Correlated Electron Systems

149

(30)

Ab-initio Approach to Electronic Excitation Spectra in Perovskite LaMO(3) Oxides

149

(13)

D. D. Sarma

P. Mahadevan

Theory for the Interdependence of High-T(c) Superconductivity and Dynamic Spin Fluctuations

162

(8)

S. Grabowski

J. Schmalian

M. Langer

K. H. Bennemann

Electrical Resistivity and Positron Lifetime Studies in the Kondo Insulating System, FeSi(1-x)Ge(x)

170

(9)

A. Bharathi

Y. Hariharan

A. Mani

C. S. Sundar

Part V Clusters and Nanomaterials

179

(92)

Electronic Structure of Magic Metal Clusters and Cluster Assemblies

179

(8)

P. Jena

S. N. Khanna

B. K. Rao

Stability of Molecules and Clusters Studied Through First-Principles Total Energy Calculations

187

(6)

S. Mukherjee

A. P. Seitsonen

R. M. Nieminen

Adsorption on Clusters

193

(9)

Vijay Kumar

Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters: Na(n)A1 (n = 1-10)

202

(7)

D. G. Kanhere

A. Dhavale

V. Shah

Lyapunov Exponent at the Melting Transition in Small Ni Clusters

209

(5)

V. Mehra

R. Ramaswamy

Monte Carlo Studies of Argon Clusters Confined in Zeolites

214

(14)

R. Chitra

S. Yashonath

Structure-Property Relation in Oxide Nanoparticles

228

(8)

P. Ayyub

Nanoparticles of II-VI Semiconductors

236

(8)

S. K. Kulkarni

M. Kundu

P. Borse

Cu Doped ZnO Quantum Dots: Intrinsic and Extrinsic Luminescence

244

(6)

S. Mahamuni

K. Borgohain

B. S. Bendre

S. S. Joshi

Carrier Dynamics in Porous and Nanocrystalline Silicon

250

(7)

V. A. Singh

G. C. John

Anodisation Time Dependence of Photoluminiscence Properties of Porous Silicon

257

(4)

R. Rajaraman

P. Gopalan

B. S. Panigrahi

M. Premila

Formation of Nanocrystalline Fe-Cu-Nb-Si-B Alloys

261

(4)

N. Bhagat

Ajay Gupta

P. Duhaj

Magnetic Properties of Ultra-fine XXX' - Fe(4)N

265

(6)

R. N. Panda

N. S. Gajbhiye

Part VI Surfaces and Interfaces

271

(44)

First-Principles Calculation of Surface Step Energies and Interactions

271

(8)

J. F. Annett

Deposition of Ga and As Adatoms on the Ge(111) and Si(111) Surfaces: A First-Principles Study

279

(6)

C. Cheng

K. Kunc

Steering and Isotope Effects in the Dissociative Adsorbtion of H(2) Pd(100)

285

(8)

A. Gross

M. Scheffler

Growth and Magnetism of Rough Transition Metal Overlayers

293

(12)

A. Mookerjee

Quantum Adsorbates: Helium in Zeolites

305

(4)

C. Chakravarty

K. V. Thiruvengadaravi

Effect of High-Energy Heavy-Ion Irradiation on Fe Tb Multilayers

309

(6)

A. Paul

A. Gupta

R. Gupta

D. K. Avasthi

G. Principi

Part VII Phase Transitions

315

(72)

Isostructural Solid-Solid Transition in Crystalline Systems with Short Ranged Interaction

315

(10)

P. Bolhuis

D. Frenkel

Quantum Effects and Phase Transitions in Adsorbed Molecular Layers

325

(9)

P. Nielaba

Anchoring Transitions of Nematic Liquid Crystals Induced by Solid Substrate

334

(5)

J. Chakrabarti

B. Mulder

Monte Carlo Simulation of the Kinetics of Martensitic-type Restacking Transitions: Dynamic Scaling and Universal Growth Exponents

339

(9)

S. P. Shrestha

D. Pandey

Structural Transitions of a Soft Solid: The Skyrmion Lattice

348

(8)

M. Rao

S. Sengupta

R. Shankar

Electronic Topological Transitions in Elemental Metals and Compounds

356

(9)

B. K. Godwal

R. S. Rao

S. K. Sikka

Role of High Pressure in Designing Novel Phases

365

(11)

P. Ch. Sahu

K. Govinda Rajan

N. V. Chandra Shekar

M. Yousuf

Pressure-Induced Polymerisation of Fullerenes

376

(11)

C. S. Sundar

M. Premila

P. Ch. Sahu

A. Bharathi

Y. Hariharan

D. V. S. Muthu

A. K. Sood

Part VIII Microstructure and Deformation

387

(58)

Microstructural Evolution During Precipitation in Stressed Solids

387

(8)

T. A. Abinandanan

R. Sankarasubramanian

Modelling of Process for Controlled Microstructure of Material

395

(9)

P. V. Sivaprasad

Multiscaling in Normal Grain Growth: A Monte Carlo Study

404

(6)

S. Koka

P. V. Sivaprasad

V. Sridhar

S. Venkadesan

K. P. N. Murthy

Non-destructive Evaluation of Defects: A Model-Based Approach

410

(8)

B. Raj

P. Kalyanasundaram

R. Sivaramanivas

C. Babu Rao

Deformation of Nanostructured Materials

418

(8)

K. A. Padmanabhan

Mechanics of Powder Compaction

426

(8)

Ch. PavanaChand

R. KrishnaKumar

Finite Element Modelling of the Creep Behaviour of Weldments

434

(11)

A. K. Bhaduri

List of Authors

445

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Frontiers in Materials Modelling and Design : Proceedings of the Conference on Frontiers in Materials Modelling and Design, Kalpakkam, 20-23 August, 1996

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