Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology

Turchi, P. E. A.; Abrikosov, Igor A.; Burton, Benjamin P.; Fries, Suzana G.; Grimvall, Göran; Kaufman, Larry; Korzhavyi, Pavel A.; Manga, Venkateswara Rao; Ohno, Munekazu; Pisch, A.; Scott, A. J.; Zhang, Wenqing

doi:10.1016/j.calphad.2006.02.009

Cited by 108 publications

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References 132 publications

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“…GGA is used for the electron exchange-correlation approximation. Notice that the calculated heat of formation of the -U-Zr solid solutions is in excellent agreement with data extracted from the experimental phase diagram by the use of CALPHAD methodology [39], which suggests a robustness of the ab initio approach. For comparison, we also show the heats of formation for the U 75 Zr 25 , U 50 Zr 50 , and U 25 Zr 75 bcc alloys calculated within the FPLMTO-SQS technique that agree pretty well with both SR-KKRASA-CPA and CALPHAD assessment results.…”

Section: Theorysupporting

confidence: 71%

Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors

et al. 2012

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Density-functional formalism is applied to study the ground state properties of -U-Zr and -U-Mo solid solutions. Calculated heats of formation are compared with CALPHAD assessments. We discuss how the heat of formation in both alloys correlates with the charge transfer between the alloy components. The decomposition curves for -based U-Zr and U-Mo solid solutions are derived from Ising-type Monte Carlo simulations. We explore the idea of stabilization of the -UZr 2 compound against the -Zr (hcp) structure due to increase of Zr dband occupancy by the addition of U to Zr. We discuss how the specific behavior of the electronic density of states in the vicinity of the Fermi level promotes the stabilization of the U 2 Mo compound. The mechanism of possible Am redistribution in the U-Zr and U-Mo fuels is also discussed.

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Section: Theorysupporting

confidence: 71%

Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors

et al. 2012

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“…Instead of relying on statistical sampling methods to simulate disorder, approaches based on perturbation theory perform the configurational 'averaging' analytically 38 . One of the most popular mean-field approaches to model configurational disorder is the Coherent Potential Approximation (CPA) 39 , and its variants.…”

Section: Approaches To Modeling Configurational Disordermentioning

confidence: 99%

Ab initioinvestigation of Ti2Al(C,N) solid solutions

Arróyave

Radović

2011

Phys. Rev. B

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Mn+1AXn phases (M: early transition metal, A: IIIA-or IVA-group element, X: carbon or nitrogen) are layered ternary compounds that possess both metal-and ceramic-like properties with numerous potential applications in bulk and thin film forms, particularly under high-temperature conditions. In this work, we use the cluster expansion formalism to investigate the energetics of C-N interactions across the entire Ti2AlC-Ti2AlN composition range. It is shown that there is a definite tendency for ordering in the C,N sublattice. However, the molar volume and Bulk modulus of the ordered structures found along the Ti2AlC-Ti2AlN composition range show small deviations from the (linear) rule of mixing, indicating that despite the ordering tendencies, the C-N interactions are not strong and the solution becomes disordered at relatively low temperatures. Random solid solutions of Ti2AlC1−xNx are simulated using Special Quasirandom Structures (SQS) with x = 0.25, 0.50 and 0.75. The thermodynamic properties of these structures are compared to those of the structures found to belong to the ground state through the cluster expansion approach. It is found that the structural properties of these approximations to random alloys do not deviate significantly from Vegard's Law. The trend in the structural parameters of these SQS are found to agree well with available experimental data and the predictions of the bulk modulus suggest a very weak alloying effect--with respect to Vegard's Law-on the elastic properties of Ti2AlC1−xNx.2

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“…However, phase stabilities at high temperatures are cumbersome to predict with sufficient accuracy using DFT [11] and therefore we combine DFT calculations with driving forces of nucleation from well-developed thermodynamic modeling techniques [12]. These modeling techniques describe bulk phases but lack information on interfacial effects.…”

Section: Introductionmentioning

confidence: 99%

Theory of ultrathin films at metal–ceramic interfaces

Johansson

Wahnström

2010

Philosophical Magazine Letters

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A theoretical model for understanding the formation of interfacial thin films is presented, which combines density functional theory calculations for interface energies with thermodynamic modeling techniques for multicomponent bulk systems. The theory is applied to thin film formation in VC-doped WC-Co cemented carbides. It is predicted that ultrathin VC films may exist in WC/Co interfaces at the high temperature sintering conditions where most of the WC grain growth occurs, which provides an explanation of the grain growth inhibiting effect of VC additions in the WC-Co system.

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Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology

Cited by 108 publications

References 132 publications

Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors

Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors

Ab initioinvestigation of Ti2Al(C,N) solid solutions

Theory of ultrathin films at metal–ceramic interfaces

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