## 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 26

Page 37

Table III: Calculated

Ed) Cu- Zn, Ni-Pt, and Al-Li alloys obtained with equivolume and charge-neutral

calculations. The results of other calculations as well as the experimental ...

Table III: Calculated

**formation energies**for the ordered (E0) and the disordered (Ed) Cu- Zn, Ni-Pt, and Al-Li alloys obtained with equivolume and charge-neutral

calculations. The results of other calculations as well as the experimental ...

Page 103

The calculated

screened-CPA is used, the

the muffin-tin approximation, this energy is 6.2 mRy, roughly showing the ...

The calculated

**formation energy**is +5.4 mRy from the CPA. If the newly proposedscreened-CPA is used, the

**formation energy**is found to be +5.0 mRy [5]. (Withinthe muffin-tin approximation, this energy is 6.2 mRy, roughly showing the ...

Page 123

The results of the LMTO-ASA calculations were used to extract a set of effective

cluster interactions (ECI's) [2,10] from which the

Cd-Mg alloy phase could be computed. An elastic correction to the enthalpy of ...

The results of the LMTO-ASA calculations were used to extract a set of effective

cluster interactions (ECI's) [2,10] from which the

**formation energy**of any arbitraryCd-Mg alloy phase could be computed. An elastic correction to the enthalpy of ...

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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