Calculations of the properties of self-interstitials and vacancies in the face-centred cubic metals Cu, Ag and Au

Lam, Nghi Q.; Dagens, L.; Doan, N.V.

doi:10.1088/0305-4608/13/12/009

Cited by 64 publications

(12 citation statements)

References 43 publications

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“…5,[10][11][12]30 As expected, the activation energies for the selfdiffusion in the DR are less than in the bulk. Our calculated activation energy for the vacancy mechanism in the DR in gold is at least 0.33 eV less than for the corresponding interstitial mechanism indicating that the former is the main mechanism in the DR.…”

Section: D(nϩ2) D(nϫ2) and D(n)supporting

confidence: 70%

“…5,6,10,11,15,[30][31][32][33] We find that the calculated formation energies depend very little on the type of the ͑111͒ boundaries used ͓compare the values obtained with the immobile ͑111͒ boundaries with those obtained with the free ͑111͒ boundaries given in the parentheses͔. All the calculated formation energies in the bulk show a reasonable agreement with the experimental values.…”

Section: B Vacancies and Interstitials Near Partial Dislocationssupporting

confidence: 59%

See 1 more Smart Citation

Molecular-dynamics study of partial edge dislocations in copper and gold: Interactions, structures, and self-diffusion

Boehm¹,

Nieminen

1996

Phys. Rev. B

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The interactions between the ͓112͔ partial dislocations ͑PD͒, the interactions of vacancies and interstitials with the PD and their structures near the PD, as well as self-diffusion along the PD's in copper and gold are studied by using constant-NTV ͑number of atoms, temperature, and volume͒ molecular dynamics and the Ackland-Tichy-Vitek-Finnis many-atom interaction model. The interaction energy between the PD's is found to agree accurately with the elastic-continuum energy beyond and at the equilibrium separation distance whereas the former energy grows much more strongly at smaller separation distances due to the increased core repulsion. This behavior indicates a small core overlap at the equilibrium. A vacancy at the edge of a PD is found to have a form of a distorted hexagon whereas an interstitial is found to form a long ͗110͘ crowdion in the ͑111͒ plane in front of the edge of a PD for both metals. The self-diffusion activation energy for the vacancy mechanism is found to be at least 0.33 eV smaller than that for the interstitial mechanism in the region of the PD pair in gold whereas the corresponding activation energies are estimated to be equal in copper. We find that self-diffusion has nearly equal components along the edges of the PD's and the stacking fault ribbon. This can explain why self-diffusion in metals has a tendency to be weaker along PD pairs than along perfect dislocations.

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Section: D(nϩ2) D(nϫ2) and D(n)supporting

confidence: 70%

Section: B Vacancies and Interstitials Near Partial Dislocationssupporting

confidence: 59%

Molecular-dynamics study of partial edge dislocations in copper and gold: Interactions, structures, and self-diffusion

Boehm¹,

Nieminen

1996

Phys. Rev. B

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“…The relaxation part can be considered introducing the structure factors for both the non-split and split interstitials after the relaxation as and Here ri0 and rjo are the relaxed and unrelaxed positions of the atoms. The sum over the relaxed and the unrelaxed positions of the atoms (n) should be done over the neighbouring previous 3.2776 [7] 6.6356 [7] 2.1689 [7] 4.9204 [7] 3.4398 [7] [7] 6.2996 [7] 2.0995 [7] 4.4977 [7] 2.9404 [7] [7] 5.5447 [7] 2.2397 [7] 3.7227 [7] 2.9029 [7] 0.97 P studies 4.073 [8] 4.047 [8] 3.808 [8] 3.978 [8] atoms to be relaxed. The formation energy of the interstitial has to be minimised with respect to the relaxation of the neighbouring atoms as has been followed in the case of the split interstitial formation energy calculations.…”

Section: Ne2zmentioning

confidence: 99%

“…Similar results have also been reported by Doyama and Cotterill [12] using a Morse potential. Later on Lam et al [8] using ab initio pair potentials computed some of the self-interstitial properties in some f.c.c. metals.…”

Section: Introductionmentioning

confidence: 99%

Calculation of Self‐Interstitial Formation Energy (Both Split and Non‐Split) in Noble Metals

Bandyopadhyay

Sen

1990

Physica Status Solidi (b)

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The energy of formation of different interstitial configurations in f.c.c. metals using pseudopotential approach is formulated. A model calculation is done with a Ashcroft-Hubbard model potential for copper, silver, and gold. The calculation indicates that the (100) split configuration is most stable and has a minimum energy which is consistent with other theoretical predictions and experimental observations.Es wird die Bildungsenergie verschiedener Zwischengitterkonfigurationen in k.f.2.-Metallen mittels Pseudopotentialmethode formuliert. Eine Modellberechnung wird durchgefuhrt mit einem AshcroftHubbard-Modellpotential fur Kupfer, Silber und Gold. Die Berechnung zeigt, daB die (100)-SplitKonfiguration die stabilste ist und eine Minimumsenergie besitzt, die mit anderen theoretischen Vorhersagen und experimentellen Beobachtungen konsistent ist.

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“…Although some old data from pair-potential based calculations are available [5][6][7][8], no systematic ab-initio calculations have thus far been carried out for the important alloying elements mentioned above. In the present work, detailed calculations were performed for various alloy interstitial configurations using Density Functional Theory (DFT) in order to learn the magnitude of the energies involved in alloying element interstitial formation.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory study of alloy element interstitials in Al

Klaver

Chen²

2004

J Computer-Aided Mater Des

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Density Functional Theory calculations were used to study Mg, Si, Cr, Mn, Fe, Co, Ni, and Cu interstitial configurations in Al. Energies of these elements in (100) dumbbell and octahedral configurations were determined. Results show that it is energetically favourable for metal alloying element atoms to replace Al selfinterstitials if the alloying atoms are smaller than the Al atoms, as expected. The system energy can thus be decreased by up to 2 eV. The difference between the energies of (100) dumbbell and octahedral configurations is only a few tenth eV for the alloys with metallic alloying elements. For Si, the difference can be up to 0.9 eV. This exceptional behavior of Si is most likely due to its angularly dependent bonding characteristics. Short ab-initio Molecular Dynamics simulations were performed on Mg and Si interstitials to allow these systems to evolve into different interstitial configurations rather than just the (100) dumbbell and octahedral configurations. For Si an alternative configuration with tetrahedral-like coordination was found. Consequences of the calculation results for radiation-induced segregation are discussed.

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Calculations of the properties of self-interstitials and vacancies in the face-centred cubic metals Cu, Ag and Au

Cited by 64 publications

References 43 publications

Molecular-dynamics study of partial edge dislocations in copper and gold: Interactions, structures, and self-diffusion

Molecular-dynamics study of partial edge dislocations in copper and gold: Interactions, structures, and self-diffusion

Calculation of Self‐Interstitial Formation Energy (Both Split and Non‐Split) in Noble Metals

Density functional theory study of alloy element interstitials in Al

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