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, 1993G. M. Stocks, Patrice E. A. Turchi This work brings together contributions from researchers in a variety of fields that have a common interest in applying the most recent developments in basic research to the design of new alloys. The papers are from Materials Week '93 held in Pittsburgh, Pennsylvania, October 17-21, 1993. |
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Page 27
... tight - binding method the wave- functions are expanded in terms of orbitals Øia centered on atom site a . Knowledge of the symmetry of the Øia leads to a reduction in the amount of computation needed to solve the problem . For the case ...
... tight - binding method the wave- functions are expanded in terms of orbitals Øia centered on atom site a . Knowledge of the symmetry of the Øia leads to a reduction in the amount of computation needed to solve the problem . For the case ...
Page 28
... tight - binding formalism . All of the methods begin by using either the Augmented Plane Wave ( APW ) method [ 15 ] or the full - potential Linearized Augmented Plane Wave , ( LAPW ) method [ 16 , 17 ] to determine the ... Tight - Binding.
... tight - binding formalism . All of the methods begin by using either the Augmented Plane Wave ( APW ) method [ 15 ] or the full - potential Linearized Augmented Plane Wave , ( LAPW ) method [ 16 , 17 ] to determine the ... Tight - Binding.
Page 29
... Tight - Binding Method III . Element All values are in GPa . Tight - Binding LAPW Ref . [ 21 ] C11 C12 C44 C11 C12 C44 Mo ( bcc ) 411 181 176 468 149 98 Experiment Ref . [ 24 ] C11 C12 C44 470 168 107 416 197 184 603 283 175 621 256 260 ...
... Tight - Binding Method III . Element All values are in GPa . Tight - Binding LAPW Ref . [ 21 ] C11 C12 C44 C11 C12 C44 Mo ( bcc ) 411 181 176 468 149 98 Experiment Ref . [ 24 ] C11 C12 C44 470 168 107 416 197 184 603 283 175 621 256 260 ...
Contents
CONSEQUENCES OF OSCILLATORY POTENTIALS AND ANGULAR | 13 |
FIRSTPRINCIPLES TIGHTBINDING TOTAL ENERGY | 25 |
Contributed Papers | 33 |
Copyright | |
29 other sections not shown
Common terms and phrases
10Ti alloy Acta Metall Al-Li Al3Ti Alloy Modeling Alloy Phase alloys annealing APB energy approximation atom probe behavior binary alloys cluster expansion composition computed configuration density Design Edited dislocation displacement ductility Edited by G.M. 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 constants lattice parameter Lett magnetic Materials Science Materials Society matrix Metals & Materials method Modeling and Design nearest neighbor Ni3Al NiAl obtained ordered P.E.A. Turchi phase diagram phase stability phonon Phys plane point defects potential predicted samples screw shown in Fig simulations solid solution Stocks and P.E.A. stoichiometry sublattice techniques ternary theory thermal tight-binding total energy transition metal trialuminides Turchi The Minerals unit cell vibrational x-ray
References to this book
Encyclopedia of Applied Physics, Volume 18 George L. Trigg,Eduardo S. Vera,Walter Greulich No preview available - 1997 |