## 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 44

Page 26

These applications include the determination of both electronic and mechanical

properties of solids from

experiments but also predictive capabilities, which may lead to the discovery of ...

These applications include the determination of both electronic and mechanical

properties of solids from

**first principles**, thus providing not only interpretation ofexperiments but also predictive capabilities, which may lead to the discovery of ...

Page 100

Introduction The prediction of phase stability and equilibrium phase diagrams for

alloys using '

discuss a

Introduction The prediction of phase stability and equilibrium phase diagrams for

alloys using '

**first**-**principle**,' ... Here, based on just such a description, we willdiscuss a

**first**-**principles**implementation of the concentration- wave method, ...Page 108

Since few ternary phase diagrams have been explored in detail with

experimental techniques,

ternary alloys could be a valuable asset when studying these systems. An

essential part of a ...

Since few ternary phase diagrams have been explored in detail with

experimental techniques,

**first**-**principles**models to compute phase stability internary alloys could be a valuable asset when studying these systems. An

essential part of a ...

### What people are saying - Write a review

We haven't found any reviews in the usual places.

### 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