## 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 76

Page 41

The connection of the results derived here to those

energy is pointed out, and the possibility of applications of the method is

discussed. Introduction Present-day theoretical studies of the phase stability

properties of ...

The connection of the results derived here to those

**obtained**based on the bandenergy is pointed out, and the possibility of applications of the method is

discussed. Introduction Present-day theoretical studies of the phase stability

properties of ...

Page 93

The total energies

equation of state and the equilibrium lattice parameter is

compounds. The theoretically calculated values of the lattice parameter are in

good ...

The total energies

**obtained**in the NaCl-type structure are fitted to the Birchequation of state and the equilibrium lattice parameter is

**obtained**for all thecompounds. The theoretically calculated values of the lattice parameter are in

good ...

Page 141

The Green's functions G^(E) and Gg(E)

calculate DOS functions pJE .j(E) and pg.j(E) for every atom in the cluster

according to (3). Then the interchange energy between a cluster with an A or B

atom at ...

The Green's functions G^(E) and Gg(E)

**obtained**from the ECM can be used tocalculate DOS functions pJE .j(E) and pg.j(E) for every atom in the cluster

according to (3). Then the interchange energy between a cluster with an A or B

atom at ...

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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