## 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 20

Application of Angular Forces The total energy in the lu-methodology for

transition metals has the following form3 U = Erep + Eg)+Eg) (1) Here, is a

repulsive term of the familiar pair-

Application of Angular Forces The total energy in the lu-methodology for

transition metals has the following form3 U = Erep + Eg)+Eg) (1) Here, is a

repulsive term of the familiar pair-

**potential**form; the r-dependence of the**potential**(and of the ...Page 103

As noted above, we have implemented the CW-method based on the standard

CPA and included all terms in the Grand

electronic effects such as Fermi surface, electronic-size effects, magnetism, ...

As noted above, we have implemented the CW-method based on the standard

CPA and included all terms in the Grand

**Potential**, excluding displacements. Allelectronic effects such as Fermi surface, electronic-size effects, magnetism, ...

Page 181

The temperature dependence of the system volume at constant chemical

temperature. In order to see only the effects induced by the Keating

adjusted ...

The temperature dependence of the system volume at constant chemical

**potentials**is complicated near the transition line since (eg) also depends ontemperature. In order to see only the effects induced by the Keating

**potential**, weadjusted ...

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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