Journal ArticleDOI
Phenomenology of solid solubilities and ion-implantation sites: An orbital-radii approach
Vijay A. Singh,Alex Zunger +1 more
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The crossing points of the first-principles nonlocal screened atomic pseudopotentials of the elements were shown previously to constitute a sensitive anisotropic atomic-size scale that allows systematization of the crystal structure of as many as 565 binary compounds as mentioned in this paper.Abstract:
The crossing points of the first-principles nonlocal screened atomic pseudopotentials of the elements were shown previously to constitute a sensitive anisotropic atomic-size scale This scale allows systematization of the crystal structure of as many as 565 binary compounds A Zunger, [Phys Rev B 22, 5839 (1980)] In this paper we apply the same coordinates for systematizing the trends in the solid solubilities in the divalent solvents Be, Mg, Zn, Cd, Hg, and in the semiconductor solvents Si and Ge (192 data points), as well as the location of the ion-implantation sites in Be and Si (60 data points) We find that these nonempirical and atomic coordinates produce a systematization of the data that overall is equal to or better than that produced by the empirical coordinates of Miedema and Darken-Gurry which are derived from properties of the condensed phases Furthermore, it is found that the orbital-radii coordinates which incorporate directly the effects of only the $s$ and $p$ atomic orbitals are capable of predicting the solubility trends and ion-implantation sites even for the (nonmagnetic) transition atom impuritiesread more
Citations
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Atomic-size effect and solid solubility of multicomponent alloys
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Big-Data Science in Porous Materials: Materials Genomics and Machine Learning.
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Electronic Structure of 3d Transition-Atom Impurities in Semiconductors
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First-principles calculation of alloy phase diagrams: The renormalized-interaction approach
TL;DR: A formalism for calculating the temperature-composition phase diagrams of isostructural solid alloys from a microscopic theory of electronic interactions, predicting that such alloys will disproportionate at low-temperature equilibrium into the binary constituents, but if disproportionation is kinetically inhibited, some special ordered phases will be thermodynamically stabler below a critical temperature than the disordered phase of the same composition.
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Big-Data Science in Porous Materials: Materials Genomics and Machine Learning
TL;DR: It is shown that having so many materials allows us to use big-data methods as a powerful technique to study these materials and to discover complex correlations.
References
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Ionicity of the Chemical Bond in Crystals
TL;DR: The role of quantum-mechanical sum rules and spectral moments in constructing simplified models of bond and band behavior is explored in this article, where a wide range of physical properties including crystal structure, energy bands, elastic constants, ionization energies, and impurity states are discussed.
Journal ArticleDOI
Solid solubilities of impurity elements in germanium and silicon
TL;DR: In this paper, the available data on solid solubilities of impurity elements in germanium and silicon are summarized in the form of solidus or solvus curves.
Journal ArticleDOI
Model predictions for the enthalpy of formation of transition metal alloys II
TL;DR: In this article, the authors present a computer program in Algol 60 by means of which enthalpy effects can be calculated for binary alloys in which at least one transition metal is involved.
Journal ArticleDOI
The electronegativity parameter for transition metals: Heat of formation and charge transfer in alloys
TL;DR: In this article, it is shown that the work function of a metal is proportional to the chemical potential for electrons in Wigner-Seitz atomic cells; the proportionality factor is found to be about 1·4.
Journal ArticleDOI
Empirical description of the role of electronegativity in alloy formation
TL;DR: In this article, it was shown that the heat of formation of metallic binary alloy systems is predominantly determined by the electronegativity difference, the difference in electronic density at the boundary of the atomic cell and the size difference.