The use of a pair potential for the study of defects and disorder in aluminium

Jacucci, Gianni; Taylor, Roger; Tenenbaum, Alexander; Doan, N.V.

doi:10.1088/0305-4608/11/4/013

Cited by 70 publications

(24 citation statements)

References 39 publications

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“…Most studies on this system have been performed by CMD simulations combined with a variety of interatomic pair potentials. [3][4][5] The results obtained showed fair agreement with the experimental data, with some discrepancies appearing for either the static structure factor 3,4 or the dynamic structure factor. 5 A recent AIMD simulation 6 focusing on the liquid static structural properties only, obtained results in good agreement with experiment.…”

Section: Introductionsupporting

confidence: 67%

“…1,9 Although the von Weizsäcker term, T W ͓ (r)͔ϭ 1 8 ͐drٌ͉ (r)͉ 2 / (r), is thought to be essential for a good description of the kinetic energy in the limit of rapidly varying density, 10 other terms are usually incorporated so as to reproduce correctly some exactly known limits. In the uniform density limit, the kinetic energy is given by the Thomas-Fermi functional, T TF ͓ (r)͔ϭ 3 10 ͐dr (r) ϫk F (r) 2 , where k F (r)ϭ(3 2 ) 1/3 (r) 1/3 is the local Fermi wave vector; and for an almost uniform density, linear response theory ͑LRT͒ becomes correct, with a response function given by the Lindhard function.…”

Section: Theorymentioning

confidence: 99%

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Orbital free ab initio molecular dynamics study of liquid Al near melting

González

López

et al. 2001

The Journal of Chemical Physics

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Section: Introductionsupporting

confidence: 67%

Section: Theorymentioning

confidence: 99%

Orbital free ab initio molecular dynamics study of liquid Al near melting

González

López

et al. 2001

The Journal of Chemical Physics

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“…The origin of the discrepancy between the vacancy formation energy predicted by the BOP and those predicted by first-principles calculations is not clear. It is likely that the BOP is unable to account for local changes in electronic structure around the vacancy that are properly captured in DFT calculations [99].…”

Section: Fcc Iridiummentioning

confidence: 99%

Atom-based bond-order potentials for modelling mechanical properties of metals

Aoki

Nguyen-Manh

Pettifor

et al. 2007

Progress in Materials Science

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“…Hence, it is more likely that the BOP is unable to account for local changes in electronic structure around the vacancy that are properly captured in DFT calculations. 64 The inclusion of analytic screening functions for the bond integrals may improve the predictions for the vacancy formation energy in iridium, 24 assuming that the observed discrepancies are electronic in origin.…”

Section: Vacancy Formation Energymentioning

confidence: 99%

Construction, assessment, and application of a bond-order potential for iridium

et al. 2006

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A tight-binding based bond-order potential (BOP) has been constructed for the fcc transition metal iridium that includes explicitly only d orbitals in the evaluation of the total energy. We show that hybridization between the nearly free electron sp band and the unsaturated covalently bonded d orbitals is important in determining the relative stabilities of the close-packed structures and that this effect can be accurately captured through the use of a central force term. The BOP is found to provide an excellent description of the equilibrium properties of iridium, including its negative Cauchy pressure that is fitted using a many-body repulsive term. The transferability of the BOP is assessed by calculating energy differences between different crystal structures, the energetics of the tetragonal and trigonal deformation paths, the phonon spectra, stacking fault, and vacancy formation energies. Comparison of the results of these studies with either experiments or first principles calculations is found to be good. We also describe briefly the application of the constructed BOP to the atomistic simulation of the core structure of the screw dislocation that led to an explanation of the anomalous deformation and fracture behavior exhibited of iridium. A tight-binding based bond-order potential ͑BOP͒ has been constructed for the fcc transition metal iridium that includes explicitly only d orbitals in the evaluation of the total energy. We show that hybridization between the nearly free electron sp band and the unsaturated covalently bonded d orbitals is important in determining the relative stabilities of the close-packed structures and that this effect can be accurately captured through the use of a central force term. The BOP is found to provide an excellent description of the equilibrium properties of iridium, including its negative Cauchy pressure that is fitted using a many-body repulsive term. The transferability of the BOP is assessed by calculating energy differences between different crystal structures, the energetics of the tetragonal and trigonal deformation paths, the phonon spectra, stacking fault, and vacancy formation energies. Comparison of the results of these studies with either experiments or first principles calculations is found to be good. We also describe briefly the application of the constructed BOP to the atomistic simulation of the core structure of the screw dislocation that led to an explanation of the anomalous deformation and fracture behavior exhibited of iridium.

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The use of a pair potential for the study of defects and disorder in aluminium

Cited by 70 publications

References 39 publications

Orbital free ab initio molecular dynamics study of liquid Al near melting

Orbital free ab initio molecular dynamics study of liquid Al near melting

Atom-based bond-order potentials for modelling mechanical properties of metals

Construction, assessment, and application of a bond-order potential for iridium

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