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Full-Text Articles in Physics
Theory Of Compositional And Magnetic Correlations In Alloys: Interpretation Of A Diffuse Neutron-Scattering Experiment On An Iron-Vanadium Single Crystal, J. B. Staunton, Duane D. Johnson, F. J. Pinski
Theory Of Compositional And Magnetic Correlations In Alloys: Interpretation Of A Diffuse Neutron-Scattering Experiment On An Iron-Vanadium Single Crystal, J. B. Staunton, Duane D. Johnson, F. J. Pinski
Duane D. Johnson
We describe a first-principles theory for compositional and magnetic correlations in alloys and compare the results of the theory with recent diffuse, unpolarized, neutron-scattering measurements on a single crystal of ferromagnetic Fe0.865V0.135. The nuclear cross section is described very well by the theory and we are able to connect the q-dependent structure to the underlying electronic structure of the alloy. The magnetocompositional and magnetic correlations also may be obtained for comparison to polarized measurements.
Total-Energy And Pressure Calculations For Random Substitutional Alloys, Duane D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Györffy, G. M. Stocks
Total-Energy And Pressure Calculations For Random Substitutional Alloys, Duane D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Györffy, G. M. Stocks
Duane D. Johnson
We present the details and the derivation of density-functional-based expressions for the total energy and pressure for random substitutional alloys (RSA) using the Korringa-Kohn-Rostoker Green’s-function approach in combination with the coherent-potential approximation (CPA) to treat the configurational averaging. This includes algebraic cancellation of various electronic core contributions to the total energy and pressure, as in ordered-solid muffin-tin-potential calculations. Thus, within the CPA, total-energy and pressure calculations for RSA have the same foundation and have been found to have the same accuracy as those obtained in similar calculations for ordered solids. Results of our calculations for the impurity formation energy, and …
Coincidence Orientations Of Crystals In Tetragonal Systems, With Applications To Yba2cu3o7, Abha Singh, N. Chandrasekhar, Alexander H. King
Coincidence Orientations Of Crystals In Tetragonal Systems, With Applications To Yba2cu3o7, Abha Singh, N. Chandrasekhar, Alexander H. King
Alexander H. King
We have developed a method for the characterization of coincidence-site lattices (CSL's) in tetragonal or near-tetragonal orthorhombic structures, by suitable modifications to the method of Grimmer & Warrington [Acta Cryst. (1987), A43, 232-243]. We have applied our method to determine coincidence rotations and the associated information appropriate for forming constrained CSL's in the high-To superconductor YBazCu307-n. The unit cell is orthorhombic with lattice parameters a = 3.82, b = 3"89 and c = 11.67 A for the nominal composition. We present tables of coincidence rotation angles, .Z, CSL, DSCL and associated step vectors up to ,~ = 50. We find …