The modern theory of alloys

Faulkner, John

doi:10.1016/0079-6425(82)90005-6

Cited by 421 publications

(123 citation statements)

References 29 publications

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“…The VCA is known to work well for alloys between neighbouring elements 191 in the periodic table (Faulkner, 1982). In order to establish its accuracy for 1986).…”

mentioning

confidence: 99%

Configurational thermodynamics of Fe–Ni alloys at Earth's core conditions

Ekholm

Mikhaylushkin

Simak

et al. 2011

Earth and Planetary Science Letters

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By means of ab-initio calculations, we perform an analysis of the configurational thermodynamics, effects of disorder, and structural energy differences in Fe-Ni alloys at the pressure and temperature conditions of the Earth's core. We show from ab-initio calculations that the ordering energies of fccand hcp-structured Fe-Ni solid solutions at these conditions depend sensitively on the alloy configuration, i.e., on the degree of chemical disorder, and are on a scale comparable with the structural energy differences. From configurational thermodynamics simulations we find that a distribution of Fe and Ni atoms in the solutions should be very close to completely disordered at these conditions. Using this model of the Fe-Ni system, we have calculated the fcc-hcp structural free energy difference in a wide pressure-temperature range of 120-360 GPa and 1000-6600 K. Our calculations show that alloying of Fe with Ni below 3000 K favours stabilisation of the fcc phase over the

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“…The VCA is known to work well for alloys between neighbouring elements 191 in the periodic table (Faulkner, 1982). In order to establish its accuracy for 1986).…”

mentioning

confidence: 99%

Configurational thermodynamics of Fe–Ni alloys at Earth's core conditions

Ekholm

Mikhaylushkin

Simak

et al. 2011

Earth and Planetary Science Letters

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“…In order to treat compositional disorder the EMTO method is combined with the coherent potential approximation (CPA) [26,27]. The ground-state properties of the chemically random bcc-based ( ) X-Mo (X = U, Np, Pu, Am) alloys are obtained from EMTO-CPA calculations that include the Coulomb screening potential and energy [28][29][30].…”

Section: Computational Detailsmentioning

confidence: 99%

Density-functional study of bcc U–Mo, Np–Mo, Pu–Mo, and Am–Mo alloys

Landa

Söderlind

Turchi

2013

Journal of Nuclear Materials

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Density-functional theory, previously used to describe phase equilibria in the -U-Mo alloys [A. Landa, P. Söderlind, P.E.A. Turchi, J. Nucl. Mater. 414 (2011) 132], is extended to study ground-state properties of the bcc-based ( ) X-Mo (X = Np, Pu, Am) solid solutions. We discuss how the heat of formation correlates with the charge transfer between the alloy components, and how magnetism influences the deviation from Vegard"s law for the equilibrium atomic volume.

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“…The charge self-consistent electronic structure of Mg(B 1−x C x ) 2 alloys as a function of x has been calculated using the KKR-ASA CPA method [15,16]. We parametrized the exchange-correlation potential as suggested by Perdew-Wang [22] within the generalized gradient approximation [23].…”

Section: Computational Detailsmentioning

confidence: 99%

“…To be able to reliably describe the effects of C doping in MgB 2 , we have carried out ab initio studies of Mg(B 1−x C x ) 2 alloys with 0 ≤ x ≤ 0.3. We have used Korringa-Kohn-Rostoker coherent-potential approximation [15,16] in the atomic-sphere approximation (KKR-ASA CPA) method for taking into account the effects of disorder, Gaspari-Gyorffy formalism [17] for calculating the electron-phonon coupling constant λ, and Allen-Dynes equation [18] for calculating T c in Mg(B 1−x C x ) 2 alloys as a function of C concentration. We have used the present approach to study several other MgB 2 -based alloys [19,20,21].…”

Section: Introductionmentioning

confidence: 99%

Carbon doping in MgB2: role of boron and carbon px(y) bands

Singh

2003

Solid State Communications

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We have studied the changes in the electronic structure and the superconducting transition temperature T c of M g(B 1−x C x ) 2 alloys as a function of x with 0 ≤ x ≤ 0.3. Our densityfunctional-based approach uses coherent-potential approximation to describe the effects of disorder, Gaspari-Gyorffy formalism to estimate the electron-phonon matrix elements and Allen-Dynes equation to calculate T c in these alloys. We find that the changes in the electronic structure of M g(B 1−x C x ) 2 alloys , especially near the Fermi energy E F , come mainly from the outward movement of E F with increasing x, and the effects of disorder in the B plane are small. In particular, our results show a sharp decline in both B and C p x(y) states for 0.2 ≤ x ≤ 0.3. Our calculated variation in T c of M g(B 1−x C x ) 2 alloys is in qualitative agreement with the experiments.

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The modern theory of alloys

Cited by 421 publications

References 29 publications

Configurational thermodynamics of Fe–Ni alloys at Earth's core conditions

Configurational thermodynamics of Fe–Ni alloys at Earth's core conditions

Density-functional study of bcc U–Mo, Np–Mo, Pu–Mo, and Am–Mo alloys

Carbon doping in MgB2: role of boron and carbon px(y) bands

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