First-principles study of ordering properties of substitutional alloys using the generalized perturbation method

Turchi, P. E. A.; Stocks, G. M.; Butler, W. H.; Nicholson, Don M.; Gonis, A.

doi:10.1103/physrevb.37.5982

Cited by 121 publications

(45 citation statements)

References 18 publications

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“…Fig. 2 shows the first through fourth and sixth nearest neighbor pairs as calculated for Pd-V by the DCA using the LMTO Hamiltonian, and the concentration-dependent pair interactions (evaluated at c = 112) computed within the CPA-GPM within a fully self-consistent Korringa-Kohn-Rostoker (KKR) framework [12]. There is a striking similarity between the two sets of interactions, with the differences between the DCA and GPM results being less than 0.5 mRy for each interaction.…”

Section: Resultsmentioning

confidence: 99%

“…Previous studies on several alloy systems [3,4,12] have shown that, for the fcc lattice, incorporation of pair interactions up to the 4NN is sometimes essential to obtain the correct ground states. To include interactions with this spatial extent, we have formulated the fcc ground state problem with the 13 and 14 point cluster as maximal clusters.…”

Section: Formausmmentioning

confidence: 99%

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Ground State Searches in Fcc Intermetallics

1991

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A cluster expansion is used to predict the fcc groutnd states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. TFile internetallic structures are not assumed, but derived rigorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearizedmuffin- tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration.

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Section: Resultsmentioning

confidence: 99%

Section: Formausmmentioning

confidence: 99%

Ground State Searches in Fcc Intermetallics

1991

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“…Let us now investigate how well the present calculation compares to a previous one and to experimental evidence. Other ECI calculations on the fcc-based Pd-V system are those of Turchi et al [19), who used the KKR-CPA-GPM scheme (Korringa-Kohn-Rostoker, Coherent Potential Approximation, Generalized Perturbation Method). The first four pair interactions calculated at concentration 0.5 by the latter method [19] and by the present one (DCA) agree closely.…”

Section: Discussionmentioning

confidence: 99%

“…Other ECI calculations on the fcc-based Pd-V system are those of Turchi et al [19), who used the KKR-CPA-GPM scheme (Korringa-Kohn-Rostoker, Coherent Potential Approximation, Generalized Perturbation Method). The first four pair interactions calculated at concentration 0.5 by the latter method [19] and by the present one (DCA) agree closely. Both studies show the importance of describing this system by interactions extending beyond the secondneighbor pair: truncating the inter-action set after the second-neighbor pair would stabilize the L 12 structure for Pd 3 V, instead of the correct D0 22 .…”

Section: Discussionmentioning

confidence: 99%

Cluster Expansion of fcc Pd-V Intermetallics

Fontaine

Wolverton

Ceder

1992

Ordered Intermetallics — Physical Metallurgy and Mechanical Behaviour

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“…Another way concerns derivation of the effective interatomic interactions in metallic alloys, see, for example [10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

A New Approach to Deriving Interatomic Many-Body Interactions in Metals

Gurskii

Krawczyk

1998

Acta Phys. Pol. A

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An original method of treating the kinetic and exchange-correlation energies functionals in terms of many particle interactions was developed. It is based on utilizing the local density approximation. The total electron density, extracted from the ab initio .band structure calculations, is expressed as a linear superposition of contributions from the individual pseudoions embedded in the uniform background. The explicit expressions for the pair and triplet potentials are presented. The general form for the part of the pair interatomic interactions caused by the kinetic and. the exchange-correlation effects is obtained. Relationship between the developing approach and the perturbation theory in pseudopotential is analysed. Unlike the perturbation theory the advanced approach allows one to calculate accurately the so-called reducible contributions to the pair potential arising from the n-particle (n > 2) inter-. actions. It corresponds to summing certain series in pseudopotential. Contribution of the electron-nonlocal pseudopotential interactions to the pair interatomic ones is considered within the concept of the fully separable pseudopotentials.

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First-principles study of ordering properties of substitutional alloys using the generalized perturbation method

Cited by 121 publications

References 18 publications

Ground State Searches in Fcc Intermetallics

Ground State Searches in Fcc Intermetallics

Cluster Expansion of fcc Pd-V Intermetallics

A New Approach to Deriving Interatomic Many-Body Interactions in Metals

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