## 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 129

This type of transformation allows for a certain amount of flexibility since one is

not necessarily restricted to the basis set in which the expansion coefficients

were

and ...

This type of transformation allows for a certain amount of flexibility since one is

not necessarily restricted to the basis set in which the expansion coefficients

were

**computed**. Since the matrix T is independent of concentration for the SS2and ...

Page 130

Another method which has been used to

configurational averaging (DCA) [see Ref s 13,14 for a detailed discussion]. The

DCA is a real- space technique which calculates the ECI's directly from their ...

Another method which has been used to

**compute**ECI's is the method of directconfigurational averaging (DCA) [see Ref s 13,14 for a detailed discussion]. The

DCA is a real- space technique which calculates the ECI's directly from their ...

Page 200

Since it is known that multibody effects are important in the solid phases of the

noble gases, the

assessment of the real thermodynamic equilibrium in this system, but just as an ...

Since it is known that multibody effects are important in the solid phases of the

noble gases, the

**computed**phase diagram should not be taken as an accurateassessment of the real thermodynamic equilibrium in this system, but just as an ...

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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