Journal ArticleDOI
Gradient-corrected density functionals: Full-potential calculations for iron
TLDR
Calculs a potentiel integral de la structure electronique et des proprietes de l'etat fondamental du fer en utilisant les fonctionnelles de la densite locale de Langreth-Mehl-Hu, Perdew-Wang, et Becke.Abstract:
Full-potential calculations of the electronic structure and ground-state properties of iron using the Langreth-Mehl-Hu, Perdew-Wang, and Becke gradient-corrected local-density functionals are reported. As in earlier linear-muffin-tin-orbital calculations using the atomic-spheres approximation, a ferromagnetic bcc ground state is found, although there are differences in the energetics. The effect of the gradient corrections on the electronic structure is discussed in detail. It is found that there are significant changes in the exchange splittings that result from nonspherical terms in the potential, and these differ significantly depending on the choice of the gradient correction.read more
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Journal ArticleDOI
Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys
M. Claudia Troparevsky,James R. Morris,James R. Morris,Paul R. C. Kent,Andrew R. Lupini,G. Malcolm Stocks +5 more
TL;DR: High-entropy alloys are a new class of materials that have been shown to be strong, ductile, and corrosion-resistant as mentioned in this paper, and have been systematically isolated using density-functional theory.
Journal ArticleDOI
Phase stability in the Fe–Ni system: Investigation by first-principles calculations and atomistic simulations
Yuri Mishin,Michael J. Mehl,Dimitrios A. Papaconstantopoulos,Dimitrios A. Papaconstantopoulos +3 more
TL;DR: In this paper, a semi-empirical interatomic potential has been developed for the Fe-Ni system by fitting to experimental data and the results of the linearized augmented plane wave (LAPW) calculations.
Journal ArticleDOI
The ideal strength of iron in tension and shear
TL;DR: In this paper, an ab-initio calculation of the ideal tensile strength of Fe was performed using the Projector Augmented Wave Method within the framework of density functional theory and the generalized gradient approximation.
Journal ArticleDOI
Adsorption and diffusion energetics of hydrogen atoms on Fe(1 1 0) from first principles
De-en Jiang,Emily A. Carter +1 more
TL;DR: In this article, the Kohn-Sham equations are solved with periodic boundary conditions and within the all-electron projector-augmented-wave (PAW) formalism, using a generalized gradient approximation to account for electron exchange and correlation.
Journal ArticleDOI
Modeling of thermodynamic properties for Bcc, Fcc, liquid, and amorphous iron
Qing Chen,Bo Sundman +1 more
TL;DR: In this paper, the thermodynamic properties of pure iron have been analyzed by using models that contain some parameters of physical significance in addition to the lattice, electronic, and magnetic components, a contribution to the heat capacity due to the excitation between two magnetic states has been considered for the fcc phase.