Book ChapterDOI
First-Principles Phase Stability Study of Metallic Alloys
Prabhakar P. Singh
- pp 121-126
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TLDR
In this paper, the phase stability and magnetism in Ni-Pt alloys were studied using first-principles method, and it was shown that the interstitial electrons are instrumental in reducing the local magnetic moment of Ni in oredered Ni3Pt.Abstract:
Using first-principles method, we study phase stability and magnetism in Ni-Pt system. We find that (i) inclusion of relativistic effects is essential for an accurate description of the phase stability and the magnetism in Ni-Pt alloys and (ii) the interstitial electrons are instrumental in reducing the local magnetic moment of Ni in oredered Ni3Pt, in agreement with experiments. This requires going beyond the so-called atomic-sphere approximation through the inclusion of corrections terms for overlap effects.read more
References
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Journal ArticleDOI
Linear methods in band theory
TL;DR: In this article, the authors proposed a method to improve our understanding of the behavior of real solids by using calculations of the electronic structure of real molecules and solids in order to improve the search for new and better materials.
Journal ArticleDOI
Density-functional theory applied to phase transformations in transition-metal alloys
TL;DR: In this article, a new theory of cluster expansions has been derived, which allows one, for the first time, to estimate the energy of a disordered system from first principles, and the cluster variables are derived from a series of density-functional calculations on ordered compounds.
Journal ArticleDOI
Illustration of the linear-muffin-tin-orbital tight-binding representation: Compact orbitals and charge density in Si
TL;DR: In this article, the authors derived the tight-binding (TB) orbitals by exact transformation of the conventional set of linear muffin-tin orbitals (LMTO's) for crystalline silicon.
Journal ArticleDOI
The modern theory of alloys
TL;DR: In this paper, the structure of the modern theory of alloys is presented and a theoretical framework for dealing with disordered systems other than metallic alloys such as liquids, amorphous solids, semiconductor alloys, etc.
Journal ArticleDOI
Generalized perturbation theory in disordered transitional alloys: Applications to the calculation of ordering energies
François Ducastelle,F Gautier +1 more
TL;DR: In this paper, a generalized perturbation method for disordered alloys is proposed, where the unperturbed state is taken to be the completely disordered state treated in the coherent potential approximation, and explicit formulae are given for the variations of the electronic energy and of the densities of states induced by partial long and short-range orders.
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