First-principles calculation of the pressure dependence of phase equilibria in the Al-Li system

Sluiter, M.; Watanabe, Yutaka; Fontaine, D. de; Kawazoe, Yoshiyuki

doi:10.1103/physrevb.53.6137

Cited by 137 publications

(87 citation statements)

References 44 publications

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“…19 it was shown that all subclusters of a considered cluster must be included in order to make the CE invariant with regard to the definition of the occupation variable. To determine which clusters (with all their subclusters) should be used in the CE, we use the leave-one-out-cross validation (LOOCV), 20,21 which is defined by…”

Section: Cluster Expansion Methodsmentioning

confidence: 99%

Stability of Sb-Te layered structures: First-principles study

Govaerts¹,

Sluiter²,

Partoens³

et al. 2012

Phys. Rev. B

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Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb 2 Te 3 units, with the general formula (Sb 2 ) n (Sb 2 Te 3 ) m (n,m = 1,2, . . .). Between 60 and 100 at. % no stable structures are found. We account explicitly for the weak van der Waals bonding between Sb bilayers and Sb 2 Te 3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions δ and γ and a two-phase region δ + γ . Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.

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Section: Cluster Expansion Methodsmentioning

confidence: 99%

Stability of Sb-Te layered structures: First-principles study

Govaerts¹,

Sluiter²,

Partoens³

et al. 2012

Phys. Rev. B

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show abstract

“…Then, the total energies are used to extract the chemical interaction energy between component atoms in various crystalline environments. This established procedure has already been applied to a large number of alloy systems as discussed in the literature, 9) and we followed it in this study. In calculating the Helmholtz free energy of mixing, we disregarded the electronic and vibrational degrees of freedom and considered only the contribution of the configurational degrees of freedom associated with Mg, Al and Ho distributions to the free energy.…”

Section: Gibbs Free Energy Of Mixing Of the Hcp Phase In Thementioning

confidence: 99%

Thermodynamic Analysis of Phase Equilibria in the Mg–Al–Ho Ternary System

et al. 2013

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A thermodynamic analysis of phase equilibria in the MgAlHo ternary system has been carried out with special emphasis on the metastable phase separation of the hexagonal close-packed (hcp) phase. In this study, the Gibbs free energy of mixing of the hcp phase was evaluated using first-principles calculations combined with the cluster variation method (CVM), and the obtained results as well as the available experimental data were introduced into the analysis. The calculated results enabled the reproduction of experimental results on both the phase equilibria and the thermodynamic properties obtained from the first-principles calculations and the CVM. In addition, the calculations indicated a tendency for metastable two-phase separation in the hcp phase between the Mg-rich corner and the AlHo binary side, which was similar to the MgYZn ternary system shown in our previous work.

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“…How well a CE performs can be judged with some fitness criterion. Common fitness criteria are (a) the root mean square fitting error for the known structural energies, sometimes modified by other criteria such as whether or not correct ground states are produced by the CE [50] ; (b) a measure of ''predictive ability'' of a CE, [14,50,51] such as the leave-one-out crossvalidation score [44] or leave-many-out cross-validation score. [3] Several methods for finding ''good'' CE have been proposed.…”

Section: On the Impossibility Of Finding The Best Expansionmentioning

confidence: 99%

Cluster Expansions for Thermodynamics and Kinetics of Multicomponent Alloys

Zhang

Sluiter

2015

J. Phase Equilib. Diffus.

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Cluster expansions have proven a very useful tool to model thermodynamics and kinetics of substitutional alloys in metallic, ionic, and even covalently bonded systems. Cluster expansions are usually obtained with the structure inversion method in which the energies, or other relevant property, of a set of structures are used to obtain expansion coefficients. The expansion coefficients are multipliers of correlation functions which pertain to clusters of sites on the parent lattice. There are significant practical issues associated with obtaining a cluster expansion, such as selecting which structures and especially which correlation functions are required for an adequate description of the energy. While these issues are significant for binary alloys, they become much more daunting when dealing with multicomponent alloys. Moreover, oftentimes interest is not limited to the energetics of the thermodynamic equilibrium state, but the evolution of quenched alloys with time is just as important. The treatment of diffusion within the context of cluster expansions is then another challenge. The article describes a formal method for utilizing cluster expansions for transition states as occur during vacancy mediated diffusion in substitutional alloys. The methods are illustrated with some applications to the prediction of initial coherent precipitates in Al-Cu and Al-Mg-Si alloys.

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First-principles calculation of the pressure dependence of phase equilibria in the Al-Li system

Cited by 137 publications

References 44 publications

Stability of Sb-Te layered structures: First-principles study

Stability of Sb-Te layered structures: First-principles study

Thermodynamic Analysis of Phase Equilibria in the Mg–Al–Ho Ternary System

Cluster Expansions for Thermodynamics and Kinetics of Multicomponent Alloys

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First-principles calculation of the pressure dependence of phase equilibria in the Al-Li system

Cited by 137 publications

References 44 publications

Stability of Sb-Te layered structures: First-principles study

Stability of Sb-Te layered structures: First-principles study

Thermodynamic Analysis of Phase Equilibria in the Mg&ndash;Al&ndash;Ho Ternary System

Cluster Expansions for Thermodynamics and Kinetics of Multicomponent Alloys

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Thermodynamic Analysis of Phase Equilibria in the Mg–Al–Ho Ternary System