Vacancy-formation energies for fcc and bcc transition metals

Korhonen, T.; Puska, Martti J.; Nieminen, Risto M.

doi:10.1103/physrevb.51.9526

Cited by 154 publications

(66 citation statements)

References 27 publications

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“…The electronic structure inside the vacancy converges quite rapidly because of the very efficient electronic screening in metals. 28 This can be seen from Fig. 6, in which the difference between the total number of electrons and the nuclear charge is plotted as a function of the supercell size for the vacancy sphere and for the nearest-neighbor atomic shell.…”

Section: Fig 2 Calculated Positron Lifetimes For the Cu Vacancy As mentioning

confidence: 99%

First-principles calculation of positron annihilation characteristics at metal vacancies

1996

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Annihilation characteristics for positrons trapped at metal vacancies are calculated from first principles. The calculations are based on different implementations of the two-component density-functional theory, and different numerical methods to solve the ensuing Kohn-Sham equations have been employed. The convergence of the positron annihilation characteristics calculated within different schemes is discussed, and the positron lifetimes obtained are compared with experiment. ͓S0163-1829͑96͒07145-7͔

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Section: Fig 2 Calculated Positron Lifetimes For the Cu Vacancy As mentioning

confidence: 99%

First-principles calculation of positron annihilation characteristics at metal vacancies

1996

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“…For example, the vacancy formation energy is experimentally 1.03 eV, 26) 1.19 eV, 27) or 1.30 eV 28) for Cu, in contrast to 0.68 eV for Al (52{66% of Cu), 29) which are well reproduced by recent ab initio calculations. 6,7,30) Recent ab initio calculations also indicate that the surface energy of Cu (110) is 0.901 eV per surface atom in contrast to 0.708 eV (78%) for Al(110). 31,32) Thus the present results of the smaller boundary energies for Al than for Cu are consistent with other types of defect energies.…”

Section: Comparison Between Al and Cumentioning

confidence: 99%

First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

et al. 2009

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Nature of grain boundaries (GBs) should affect the micro-structural evolution and mechanical properties of metallic micro-crystalline formed by severe plastic deformation. The stability and interfacial bonding of coincidence tilt and twist GBs in Al and Cu have been examined by using the projector-augmented wave method within the density-functional theory. For the {221} AE ¼ 9 tilt boundary, glide models are more stable than mirror models for Al and Cu, and the {001} AE ¼ 5 twist boundary is more stable than the AE ¼ 9 tilt boundary for Al and Cu, due to smaller structural distortions. There is a tendency that the boundary energies in Al are substantially smaller than those in Cu. This can be explained by the electronic and atomic behavior of bond reconstruction at the interfaces in Al, due to the covalent nature of Al as observed in the charge density distribution, in contrast to rather simple metallic bonding at Cu GBs.

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“…Recently it was reported that thermodynamic properties of nanocrystals, such as cohesion energy [10,11], Debye temperature [10,12,13], activation energy of diffusion [14,15], vacancy formation energy [16,17] etc. display also size dependence.…”

Section: Introductionmentioning

confidence: 99%

Melting and thermodynamic properties of rare gas nanocrystals

Karasevskii

Lubashenko

2009

Low Temperature Physics

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A self-consistent statistical method [Phys. Rev. B66, 054302 (2002)] is used to describe thermodynamic properties of free rare gas nanocrystals using thin plates as examples. It is shown that size influence on thermodynamic properties of nanocrystals is caused by size-dependent quantization of the vibration spectrum affecting the parameters of a statistical distribution function of atomic displacements and, thus, governing size dependence of average values of energetic contributions to the Gibbs free energy of the system. For Xe nanocrystals, we present calculated size dependences of the Debye temperature, heat capacity, interatomic distance, melting temperature, etc. PACS: 64.70.D-Solid-liquid transitions;65.80.+n Thermal properties of small particles, nanocrystals, and nanotubes.

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Vacancy-formation energies for fcc and bcc transition metals

Cited by 154 publications

References 27 publications

First-principles calculation of positron annihilation characteristics at metal vacancies

First-principles calculation of positron annihilation characteristics at metal vacancies

First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

Melting and thermodynamic properties of rare gas nanocrystals

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