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 41
... Total Energies Within the Generalized Perturbation Method A. Gonis , P. P. Singh , and P. E. A. Turchi Department of ... energy contribution to the energy of a solid to approximate the total energy of an ordered configuration of an alloy ...
... Total Energies Within the Generalized Perturbation Method A. Gonis , P. P. Singh , and P. E. A. Turchi Department of ... energy contribution to the energy of a solid to approximate the total energy of an ordered configuration of an alloy ...
Page 58
... total energy including the effects of multi - atom interactions . To stabilize the crystal , we also take into ... total energies of the system are calcualted as a function of the separation distance between the two crystallites . One ...
... total energy including the effects of multi - atom interactions . To stabilize the crystal , we also take into ... total energies of the system are calcualted as a function of the separation distance between the two crystallites . One ...
Page 103
... energy is +5.4 mRy from the CPA . If the newly proposed screened - CPA is used , the formation energy is found to be ... total energies found by each method are similar , as are the estimates of the Tc , and all these calculations contain all ...
... energy is +5.4 mRy from the CPA . If the newly proposed screened - CPA is used , the formation energy is found to be ... total energies found by each method are similar , as are the estimates of the Tc , and all these calculations contain all ...
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
addition aging agreement alloys approach approximation atoms average band behavior binary bonding boundary calculations cell chemical cluster compared composition compounds computed concentration configuration consistent contribution correlation crystal defects density dependence described determined diffraction discussed dislocation disordered displacement distance effect elastic electronic electronic structure elements energy expansion experiment experimental FeAl Figure formation function given grain boundaries important included increase indicates interactions intermetallic lattice magnetic Materials matrix measured mechanical Metals method neighbor NiAl observed obtained occupation ordered orientation pair parameters phase diagram Phys Physics plane potential predicted present properties range References relative respectively samples scattering Science shown simulations solid solution stability Stocks strain strength stress structure surface Table techniques temperature ternary theory total energy transition vacancy vibrational volume x-ray yield
References to this book
Encyclopedia of Applied Physics, Volume 18 George L. Trigg,Eduardo S. Vera,Walter Greulich No preview available - 1997 |