## Alloy Modeling & Design: Proceedings of a Symposium Sponsored by the TMS Structural Materials Division (SMD), the Committee on Alloy Phases (CAP), and the Electronic, Magnetic and Photonic Materials Division (EMPMD), the Oak Ridge National Laboratory and the Lawrence Livermore National Laboratory, Held During Materials Week '93, Pittsburgh, Pennsylvania, October 18-20, 1993 |

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Page vi

ELECTRONIC STRUCTURE AND

P. E. A. Turchi SPIN-POLARIZED KKR-CPA CALCULATIONS FOR

FERROMAGNETIC ...

ELECTRONIC STRUCTURE AND

**STABILITY**OF SIMPLE AND COMPLEX**PHASES**IN TRANSITION METALS 75 A. J. S. Traiber (oral presentation) andP. E. A. Turchi SPIN-POLARIZED KKR-CPA CALCULATIONS FOR

FERROMAGNETIC ...

Page 122

Introduction A variety of first-principles techniques for studying alloy

range-order, thermodyanmic properties and phase diagrams of substitutional

alloys.

Introduction A variety of first-principles techniques for studying alloy

**phase****stability**have become available in the past ... to the calculation of short- and long-range-order, thermodyanmic properties and phase diagrams of substitutional

alloys.

Page 250

Since the discovery of superconductivity in Laves phases, much attention has

been paid to the study of plastic ... This paper describes our work on phase

equilibria and

Since the discovery of superconductivity in Laves phases, much attention has

been paid to the study of plastic ... This paper describes our work on phase

equilibria and

**phase stability**as part of a broader study of deformation modes in ...### What people are saying - Write a review

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### Contents

ELECTRONIC STRUCTURE AND STABILITY OF SIMPLE | 75 |

SPINPOLARIZED KKRCPA CALCULATIONS | 81 |

STRUCTURAL STABILITY OF TRANSITION METAL | 91 |

Copyright | |

23 other sections not shown

### Common terms and phrases

Acta Metall Al-Li Alloy Modeling Alloy Phase alloys annealing APB energy approximation atom probe atoms band structure behavior binary alloys calculations charge-neutral cluster expansion composition computed configuration correlations density Design Edited dislocation displacement ductility Edited by CM effect elastic constants electronic structure entropy equivolume expansion experimental FeAl Fermi energy Fermi surface Figure first-principles formation energy free energy friction stress G. M. Stocks glide plane grain boundaries Grand Potential Hamiltonian increase intermetallic compounds Ising model lattice constant Lett magnetic Materials Science Materials Society matrix measured Metals & Materials metastable method Modeling and Design nearest neighbor Ni3Al NiAl obtained ordered phase diagram phase stability phonon Phys plane point defects potential predicted samples screw shown in Fig simulations solid solution stoichiometry sublattice techniques ternary ternary additions theory thermal tight-binding total energy transition metal trialuminides Turchi The Minerals unit cell vibrational x-ray