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Alexander Landa, John E. Klepeis, Robert E. Rudd, Kyle J. Caspersen and David A. Young
The presented analytical expression for the atomic volume of the binary alloys at arbitrary composition can be used in the equation of state modeling. This expression is robust and predictive even in the absence of experimental data at a particular alloy...
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Per Söderlind, Lin H. Yang, Alexander Landa and Amanda Wu
Elasticity, lattice dynamics, and thermal expansion for uranium and U?6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, ...
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Per Söderlind, Alexander Landa, Aurélien Perron, Emily E. Moore and Christine Wu
Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition...
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Alexander Landa, Per Söderlind, Emily E. Moore and Aurelien Perron
YCo5 permanent magnet exhibits high uniaxial magnetocrystalline anisotropy energy and has a high Curie temperature. These are good properties for a permanent magnet, but YCo5 has a low energy product, which is notably insufficient for a permanent magnet....
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Per Söderlind, Aurélien Perron, Emily E. Moore, Alexander Landa and Tae Wook Heo
Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, a...
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Alexander Landa, Per Söderlind, Ivan I. Naumov, John E. Klepeis and Levente Vitos
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