## 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 |

### From inside the book

Results 1-3 of 17

Page 93

The theoretically calculated values of the lattice parameter are in good

agreement with those obtained experimentally, which clearly shows that LDA

works well in these compounds. The electron-

calculated ...

The theoretically calculated values of the lattice parameter are in good

agreement with those obtained experimentally, which clearly shows that LDA

works well in these compounds. The electron-

**phonon**coupling constant A can becalculated ...

Page 254

In addition to that, if the Fermi surface has a special geometry so that the

generalized susceptibility x(Q) is divergent, this strong electron-

interaction can soften a certain

structural phase ...

In addition to that, if the Fermi surface has a special geometry so that the

generalized susceptibility x(Q) is divergent, this strong electron-

**phonon**interaction can soften a certain

**phonon**mode, driving the correspondingstructural phase ...

Page 255

Based on the above analysis, we suggest that the lattice instability of the binary

CI5 H1V2 is driven by a soft

from the strong electron-

surface ...

Based on the above analysis, we suggest that the lattice instability of the binary

CI5 H1V2 is driven by a soft

**phonon**mode co(q), q parallel to <100>, resultingfrom the strong electron-

**phonon**coupling due to the large N(Ef) and Fermisurface ...

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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