Enthalpy Effects in Amorphous Alloys and Intermetallic Compounds in the System ZrCu

Ansara, I.; Pasturel, A.; Buschow, K.H.J.

doi:10.1002/pssa.2210690203

Cited by 88 publications

(40 citation statements)

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“…16) This originates from the large negative value measured at infinite dilution (Pure-Zr) of the thermal effect from experiments, À235 kJ/mol. Since Ansara et al 28) reported a less negative value, À212:41 kJ/mol, we recalculated the formation enthalpy in ref. 25 using the Ansara's value.…”

Section: Experimental Datamentioning

confidence: 99%

Thermodynamic Modeling of the Undercooled Liquid in the Ni–Zr System

et al. 2005

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Using thermodynamic data obtained over a wide range of temperatures, a thermodynamic assessment of the Ni-Zr system was carried out. The associated solution model was applied to describe the short range ordering in the liquid, and the glass transition was treated as a second order transition, using the Hillert-Jarl functions. The driving force of crystallization, and the time-temperature-transformation (TTT) curves were estimated from the optimized parameter set, and compared with experimental data and the results of previous thermodynamic assessments. Taking into account the low temperature thermodynamic data, the calculated driving force was found to have decreased compared to the previous assessments. Consequently, the nose of the TTT curve was shifted to higher times.

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Section: Experimental Datamentioning

confidence: 99%

Thermodynamic Modeling of the Undercooled Liquid in the Ni–Zr System

et al. 2005

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“…The values obtained in [27] for Cu 5 Zr and Cu 51 Zr 14 turn to be more negative. The calculated Δ f H for Cu 10 Zr 7 and CuZr are averaged values obtained in [27, 33, 44−46], while the calculated Δ f H(CuZr 2 ) turns to be more negative as compared with the experimental values [27,33,44,46]. This Δ f H(CuZr 2 ) value results from the need to x Zr [68] [44] [67] Fig.…”

Section: Resultsmentioning

confidence: 97%

“…The parameters for thermodynamic models of the other phases of the Cu-Zr system were optimized in two stages. At the first stage the experimental data [3,6,11,15,[20][21][22]27] on the temperatures of invariant transformations and on the compositions of participating phases (Table 2) and the experimental data [33,34,44,46] on the thermodynamic properties of the intermetallic compounds (Table 3) were involved.…”

Section: Thermodynamic Assessment Of the Systems And Modelsmentioning

confidence: 99%

“…The compositions and number of intermetallic compounds accepted in [47,48,50] contradict the present-day view on the phase diagram. The authors of [27] on the thermodynamic assessment of the Cu-Zr system used only their own experimental data and results of thermodynamic investigations [33,34,38,44,46]. The most systematic thermodynamic assessment of the system is carried out in [49], which is based on the experimental data on phase equilibria and thermodynamic properties of the phases in accordance with the literature review [28].…”

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confidence: 99%

“…The formation enthalpies of the intermetallic compounds at 298 K are examined with calorimetric methods in [27,33,34,44,45]. The melting enthalpies of Cu 51 Zr 14 , Cu 10 Zr 7 , and CuZr 2 are determined with calorimetric method in [27].…”

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Thermodynamic assessment of the Cu-Ti-Zr system. II. Cu-Zr and Ti-Zr systems

Турчанин

Agraval

Abdulov

2008

Powder Metall Met Ceram

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The thermodynamic assessment of the Cu-Zr and Ti-Zr systems is carried out using the CALPHAD method. The Gibbs energy of Cu-Zr liquid alloys is described by the ideal associated solution model. The excess Gibbs energy of Ti-Zr liquid alloys and Cu-Zr and Ti-Zr solid solutions is descried by models with Redlich-Kister polynomials. The Gibbs energy of Cu-Zr intermetallic compounds is described by models taking into account their formation enthalpy and entropy. A set of self-consistent parameters of the models is obtained using data on phase equilibria and thermodynamic properties of the phases. The calculated phase diagrams of the systems and values of thermodynamic properties of the phases are in good agreement with experimental information. The relative thermodynamic stability of supercooled liquid alloys and competitive crystal phases of the Cu-Zr system are analyzed.

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An Interatomic Potential for Studying CuZr Bulk Metallic Glasses

Paduraru¹,

Kenoufi

Bailey³

et al. 2007

Adv Eng Mater

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Binary alloys capable of forming metallic glasses have been discovered recently. [1][2][3][4][5][6][7][8] The mechanical properties of BMGs are remarkably different from the ones of ordinary metallic alloys due to the atomic level disorder in the glassy state. Unlike crystalline materials plastic deformation in metallic glasses cannot be caused by lattice defects but takes place through atomic-scale deformation events and may furthermore involve localization through formation of shear bands. For understanding the origin of their mechanical properties it is important to get the basic understanding of fundamental theoretical problems through atomistic simulations.Molecular dynamics (MD) treats atomic systems according to Newtonian mechanic laws. Atoms are point particles, interacting through an interatomic potential, describing the energy of an atom as a function of the positions of all atoms in a neighboring region of space. The time evolution of the system is obtained by numerically integrating Newton's second law. Often the interatomic potential is a classical potential, no quantum mechanical description of the material is attempted, but the functional form of the potential may be derived from quantum mechanical arguments. [9] MD is able to treat systems with millions of atoms, and permits the average calculations of transport (diffusion, thermal conductivities, viscosity), or mechanical quantities (elastic constant, plastic yield), and also the modeling of complex phenomena (shear band localization, fracture appearance, neutronic cascades).The quality of the results will depend on the quality of the interatomic potential, simple potentials giving a less accurate description of the interatomic interactions while allowing very large simulations, more complicated potentials may give a better description of the interaction, but limit the simulation size. Many-body potentials such as the Embedded Atom Method [10] and the Effective Medium Theory (EMT) [11,12] have been shown to give a good description of the late transition metals crystallizing in close-packed structures, and their alloys, while still allowing simulations with millions of atoms. [13] In this paper, we create an EMT potential optimized for modeling the mechanical and thermodynamic properties of CuZr bulk metallic glass.CuZr was recently discovered to be a binary bulk metallic glass. [6,14] Since binary alloys are easier to model than alloys with more elements, this makes CuZr an attractive bulk metallic glass to study theoretically. Previously, an interatomic force field has been fitted to CuZr by Duan et al., [28] but we find that the EMT force field described here provides a better description of the structure of the metallic glass. The potential developed here will be used to model the mechanical properties of CuZr, to be published elsewhere. Fitting an Effective Medium Theory PotentialThe functional form of EMT is described by Jacobsen et al. [11] and will not be repeated here, as it is rather complex. The energy of each atoms is the sum of two te...

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Enthalpy Effects in Amorphous Alloys and Intermetallic Compounds in the System ZrCu

Cited by 88 publications

References 5 publications

Thermodynamic Modeling of the Undercooled Liquid in the Ni–Zr System

Thermodynamic Modeling of the Undercooled Liquid in the Ni–Zr System

Thermodynamic assessment of the Cu-Ti-Zr system. II. Cu-Zr and Ti-Zr systems

An Interatomic Potential for Studying CuZr Bulk Metallic Glasses

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Enthalpy Effects in Amorphous Alloys and Intermetallic Compounds in the System ZrCu

Cited by 88 publications

References 5 publications

Thermodynamic Modeling of the Undercooled Liquid in the Ni&ndash;Zr System

Thermodynamic Modeling of the Undercooled Liquid in the Ni&ndash;Zr System

Thermodynamic assessment of the Cu-Ti-Zr system. II. Cu-Zr and Ti-Zr systems

An Interatomic Potential for Studying CuZr Bulk Metallic Glasses

Contact Info

Product

Resources

About

Thermodynamic Modeling of the Undercooled Liquid in the Ni–Zr System

Thermodynamic Modeling of the Undercooled Liquid in the Ni–Zr System