Structure and energetics of Cu-Au alloys

Barrera, Gustavo D.; Tendler, R.; Isoardi, E. P.

doi:10.1088/0965-0393/8/3/317

Cited by 27 publications

(33 citation statements)

References 25 publications

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“…Experimental investigation of ordered Cu-Pt alloys have shown that twin formation can occur in{111}〈 〉 slip system [103], butalloys preferfull dislocation emission as is generally in ordered M. Muzyk [47] *Experimental data structures [49]. Au: Cu-Al alloys form ordered structures [104]. Volkov has found high strength and ductility of ordered Cu-Au alloys, the highest mechanical properties of an equiatomic Cu-Au alloy can be obtained if its structure is refined as much as possible.…”

Section: Stacking Fault Energies In Copper In 5d Transition Metal Alloysmentioning

confidence: 99%

Generalised stacking fault energies of copper alloys - density functional theory calculations

Muzyk

Kurzydłowski

2019

J min metall B Metall

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Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d-electrons number of transition metal alloying element. The tendency to twiningis also modified by the presence of alloying element in the deformation plane. The results suggest that Cu-transition metal alloys with such elements as Cr, Mo, W, Mn, Re are expected to exhibit great work hardening rate due to the tendency to emission of the partial dislocations.

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Section: Stacking Fault Energies In Copper In 5d Transition Metal Alloysmentioning

confidence: 99%

Generalised stacking fault energies of copper alloys - density functional theory calculations

Muzyk

Kurzydłowski

2019

J min metall B Metall

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“…The discrepancy between the results of the theory and experiment is mostly due to the fact that the EAM potential model of Ref. 23 is not quite accurate to reproduce the experimental melting temperature T m = 1336 K of pure Au ͑see Fig. 5͒.…”

Section: ͑12͒mentioning

confidence: 92%

“…In the present paper this methodology is applied to study the freezing of liquid Au-Cu alloy with an embedded atom model ͑EAM͒. 23 In general, EAM model potentials are widely used to describe many properties of metals and alloys. 24,25 These potentials have a density-dependent term, which includes many-body interactions.…”

Section: Introductionmentioning

confidence: 99%

“…For example, there is a significant difference in the melting temperature for pure Au from the comparison between the experimental one and the one from simulations 27 using the EAM model of Au-Cu alloy. 23 Thus there is a great interest to incorporate some experimental thermodynamic properties into the development of model potentials. But such a program is very time consuming in general if using computer simulations.…”

Section: Introductionmentioning

confidence: 99%

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Phase diagrams of binary alloys calculated from a density functional theory

Warshavsky

Song

2009

Phys. Rev. B

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Phase behaviors of binary alloys with an embedded atom model potential are investigated using the thermodynamic perturbation theory. The free energies of the liquid and solid phases are computed using the fundamental measure density functional theory and accurate approximations to the hard-sphere mixture correlation functions. The method is applied to calculate the Au-Cu alloy phase diagram. To improve the accuracy of the computed phase diagram, we developed a systematic approach to optimize the model potential of Au-Cu by adjusting the melting temperature of the pure Au to its experimental one. With such an optimized potential the computed Au-Cu alloy phase diagram is in good agreement with the experimental one for the whole composition range. Disciplines Chemistry CommentsThis article is from Physical Review B 79 (2009): 015101, doi:10.1103/PhysRevB.79.014101. Posted with permission.Phase behaviors of binary alloys with an embedded atom model potential are investigated using the thermodynamic perturbation theory. The free energies of the liquid and solid phases are computed using the fundamental measure density functional theory and accurate approximations to the hard-sphere mixture correlation functions. The method is applied to calculate the Au-Cu alloy phase diagram. To improve the accuracy of the computed phase diagram, we developed a systematic approach to optimize the model potential of Au-Cu by adjusting the melting temperature of the pure Au to its experimental one. With such an optimized potential the computed Au-Cu alloy phase diagram is in good agreement with the experimental one for the whole composition range.

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“…Recently, Barrera put forward an EAM model for Au-Cu alloys [19], which was fitted to room-temperature experimental data and took vibrational contributions into account. This model has been applied successfully to describe the characteristics of the order-disorder transition and the structures and cohesive energies of Au-Cu alloys.…”

Section: Inter-atomic Potentialmentioning

confidence: 99%

Thermophysical properties of undercooled liquid Co-Mo alloys

Han

Wei

2003

Philosophical Magazine

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The density and the specific heat of liquid Au-Cu alloy above and below the melting temperature are investigated in a wide composition range via constant temperature and constant pressure molecular dynamics simulations. The atomic interaction of the alloy is described with the embedded-atom method (EAM). The equilibrium melting temperature is evaluated from the change in the growth direction of a crystal-liquid sandwich structure under annealing. The simulated density of the Au-Cu alloy increases linearly with decrease of the temperature, whereas the specific heat remains constant over the entire temperature range of 900-1900 K. The excess volume is calculated according to the predicted density of Au-Cu alloy. The negative value of the excess volume and the exponential concentration dependence of the specific heat indicate that the Neumann-Kopp rule does not apply to the Au-Cu binary alloy system.

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Structure and energetics of Cu-Au alloys

Cited by 27 publications

References 25 publications

Generalised stacking fault energies of copper alloys - density functional theory calculations

Generalised stacking fault energies of copper alloys - density functional theory calculations

Phase diagrams of binary alloys calculated from a density functional theory

Thermophysical properties of undercooled liquid Co-Mo alloys

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