## 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 22

Page 151

Calculation of vibrational

an fee array of atoms. The species of each is determined either at random at a

concentration of 3:1 or so as to give the Llj structure. A small error is introduced ...

Calculation of vibrational

**entropy**via normal modes Each calculation begins withan fee array of atoms. The species of each is determined either at random at a

concentration of 3:1 or so as to give the Llj structure. A small error is introduced ...

Page 152

Results The vibrational

compare LI2 with a 3:1 disordered sample this effect should be taken into

account. In figures 1 and 2 we show superposed graphs of cohesive energy and

high ...

Results The vibrational

**entropy**varies with volume of the unit cell, and tocompare LI2 with a 3:1 disordered sample this effect should be taken into

account. In figures 1 and 2 we show superposed graphs of cohesive energy and

high ...

Page 153

Conclusions We have shown that the dominant effect in the

between ordered and disordered alloys arises not from the excess of (stiffer) AB

bonds in the ordered case, but from the overall expansion of the disordered ...

Conclusions We have shown that the dominant effect in the

**entropy**differencebetween ordered and disordered alloys arises not from the excess of (stiffer) AB

bonds in the ordered case, but from the overall expansion of the disordered ...

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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