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Temperature-Induced Configurational Excitations For Predicting Thermodynamic And Mechanical Properties Of Alloys, Duane D. Johnson, Andrei V. Smirnov, J. B. Staunton, F. J. Pinski, W. A. Shelton
Temperature-Induced Configurational Excitations For Predicting Thermodynamic And Mechanical Properties Of Alloys, Duane D. Johnson, Andrei V. Smirnov, J. B. Staunton, F. J. Pinski, W. A. Shelton
Duane D. Johnson
We show that a structural energy difference, ΔE, must include explicit symmetry-breaking changes of the electronic structure due to temperature-induced configurational excitations, and why ΔE at T=0 K is not necessarily relevant to thermodynamic and mechanical modeling. In Ni3V, we calculate a tenfold decrease of ΔE between D022 and L12 structures from T=0 K to states of order relevant to experiment. ΔE calculated directly from states with short-range order (8 meV) or with low partial order (7–12 meV) agree with high-T experiment (10 meV).
Spin Fluctuations In Nearly Magnetic Metals From Ab Initio Dynamical Spin Susceptibility Calculations: Application To Pd And Cr95v5, J. B. Staunton, J. Poulter, B. Ginatempo, E. Bruno, Duane D. Johnson
Spin Fluctuations In Nearly Magnetic Metals From Ab Initio Dynamical Spin Susceptibility Calculations: Application To Pd And Cr95v5, J. B. Staunton, J. Poulter, B. Ginatempo, E. Bruno, Duane D. Johnson
Duane D. Johnson
We describe our theoretical formalism and computational scheme for making ab initio calculations of the dynamic paramagnetic spin susceptibilities of metals and alloys at finite temperatures. Its basis is time-dependent density functional theory within an electronic multiple scattering, imaginary time Green function formalism. Results receive a natural interpretation in terms of overdamped oscillator systems making them suitable for incorporation into spin fluctuation theories. For illustration we apply our method to the nearly ferromagnetic metal Pd and the nearly antiferromagnetic chromium alloy Cr95V5. We compare and contrast the spin dynamics of these two metals and in each case identify those fluctuations …
Behavior Of Grain Boundary Resistivity In Metals Predicted By A Two-Dimensional Model, Rand Dannenberg, Alexander H. King
Behavior Of Grain Boundary Resistivity In Metals Predicted By A Two-Dimensional Model, Rand Dannenberg, Alexander H. King
Alexander H. King
The behavior of a model for the specific grain boundary resistivity in metallic bamboo conductor lines is developed and compared to other theoretical treatments, and to experiment. The grain boundary is modeled as an array of scatterers on a plane. The scatterers are called “vacancy-ion” complexes, in which the vacancy represents the boundary free volume, and the ion is an atom adjacent to the vacancy. Three cases are investigated, that of noninterfering scatterers, a continuum of interfering scatterers, and discrete interfering scatterers. The approximations used lead to a specific grain boundary resistivity ∼10−16 Ω m2 for aluminum, in agreement with …