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Determine and validate a consistent set of empirical embedded-atom-method functions and pair interactions for six face-centered cubic metals (Cu, Ag, Au, Ni, Pd, Pt) and their binary alloys.

June 15, 1986Physical review. B, Condensed matter

Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys

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Determine and validate a consistent set of empirical embedded-atom-method functions and pair interactions for six face-centered cubic metals (Cu, Ag, Au, Ni, Pd, Pt) and their binary alloys.
Fitted embedding functions and pair potentials to experimental values of sublimation energy, equilibrium lattice constants, elastic constants, vacancy-formation energies, and binary alloy heats of solution.
Tested the transferability of the potentials by computing vacancy migration energies, divacancy and interstitial energetics, low-index surface energies, and impurity surface segregation energies.
Generated parameter sets successfully reproduced core experimental thermodynamic and elastic properties across all six pure face-centered cubic metals and their alloy systems.
Model evaluations confirmed accurate predictive agreement for complex atomic defect configurations, low-index surface structures, and substitutional impurity segregation to (100) surfaces.

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Implication

Computational modeling study develops empirical embedded-atom-method functions for face-centered cubic metals and alloys, enabling accurate predictions of bulk, surface, and defect properties.

Cite This Study

Foiles et al. (1986) studied this question.

synapsesocial.com/papers/69c60d1b1dc39cb7c3bb1452 https://doi.org/10.1103/physrevb.33.7983

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Implication

Computational modeling study develops empirical embedded-atom-method functions for face-centered cubic metals and alloys, enabling accurate predictions of bulk, surface, and defect properties.

Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys

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Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys

Key Points

Discussion

Implication

Cite This Study

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