## 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 49

Page 36

The corresponding change in the disordered alloy is substantial because the

equivolume calculations overestimate the lattice constant. The Al-Li system

presents a stringest test for checking the reliability of theoretical

lattice ...

The corresponding change in the disordered alloy is substantial because the

equivolume calculations overestimate the lattice constant. The Al-Li system

presents a stringest test for checking the reliability of theoretical

**predictions**oflattice ...

Page 37

Next we discuss the energetics of these alloys as

charge-neutral calculations. Again, we find that the phase stability

charge-neutral calculations are consistent with the experiments, whereas ...

Next we discuss the energetics of these alloys as

**predicted**by equivolume andcharge-neutral calculations. Again, we find that the phase stability

**predicted**bycharge-neutral calculations are consistent with the experiments, whereas ...

Page 238

Figure 2 - Vacancy concentration

and temperature (19). Fu et al. (14), in their local-density-functional (LDF) study of

point defects in FeAl, considered all possible types of isolated point defects, ...

Figure 2 - Vacancy concentration

**predicted**for FeAl as a function of stoichiometryand temperature (19). Fu et al. (14), in their local-density-functional (LDF) study of

point defects in FeAl, considered all possible types of isolated point defects, ...

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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