Double Lattice Inversion Technique ? Application to the EAM Potential Construction

Laskowski, Robert

doi:10.1002/1521-3951(200011)222:2<457::aid-pssb457>3.0.co;2-d

Cited by 4 publications

(5 citation statements)

References 36 publications

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“…The parameters of these functions have been constrained by using values of equilibrium atomic volume, cohesive energy, and the bulk modulus of E 2 (V ), as well as the volume for which the energies of bcc and fcc phases are equal (extrapolated to 0 K). The functions χ(ρ), (r), and φ(r) determined using this procedure have been also used to calculate some bulk and defect properties of solid lead, and good agreement with experimental values of the elastic constants C 11 , C 12 , and C 44 has been obtained [27]. In the next section we describe some computational details and characteristics of the MD simulations performed using the three interaction models mentioned above.…”

Section: Construction Of the Embedded-atom Potentialmentioning

confidence: 89%

“…The first-shell distribution was calculated by MD simulation using different approximations for the interatomic potentials (DLE, TB, EA) [27][28][29]. The DLE approximation is a two-body potential originally designed for explaining the structure of liquid Pb.…”

Section: Discussionmentioning

confidence: 99%

“…Statistical error bars are shown in brackets. (I) An EA potential [12][13][14][15], parametrized by ourselves [27]. EA potentials are formulated within the density functional theory, and can be constructed for both effective-medium and quasi-atom versions.…”

Section: Interaction Modelsmentioning

confidence: 99%

“…We present the main guidelines for our new approach [27] to the construction of the EA model potentials. In our method the EA functions are determined so as to reproduce simultaneously and exactly two energy-volume equations for two different metal structures.…”

Section: Construction Of the Embedded-atom Potentialmentioning

confidence: 99%

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Testing interaction models by using x-ray absorption spectroscopy: solid Pb

Cicco

Minicucci

Principi

et al. 2002

J. Phys.: Condens. Matter

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Structural models obtained using classical molecular dynamics (MD) simulations and realistic interatomic potentials for solid metals are tested using experimental results obtained by x-ray absorption spectroscopy (XAS). Accurate L-edge extended x-ray absorption fine-structure (EXAFS) measurements of Pb grains dispersed in BN and graphite matrices have been collected for temperatures up to the melting point. The thermal expansion of the grains was measured by energy-dispersive x-ray diffraction techniques and found to be coincident with that of pure Pb up to the limit of the present measurements. L3-edge EXAFS measurements of solid Pb at various temperatures have been analysed using advanced data-analysis techniques (GNXAS) based on exact spherical-wave multiple-scattering simulation of the absorption cross-section. Realistic structural models for solid Pb were obtained from MD simulations using an empirical pair potential (Dzugutov, Larsson and Ebbsjo (DLE)), a tight-binding (TB) square-root functional, and an embedded-atom (EA) model potential parametrized by us. The short-range pair distribution function g(r) reconstructed by means of EXAFS is compared with those obtained by MD simulations. The empirical DLE potential, originally designed for the liquid state, is too soft, showing too-large values for the average distance R, variance σ2, and skewness β. The TB and EA potentials are both compatible with XAS data as regards the average distance and skewness of the first neighbours. The distance variance, associated with the thermal vibration amplitudes, is underestimated for the TB potential, while the EA model is found to be in agreement with XAS data. The present results are also compared with those from a previous EXAFS study on solid lead, where the cumulant expansion and a simple one-dimensional anharmonic oscillator model were used. The need for realistic interaction models and appropriate simulation schemes for reliable XAS data analysis is emphasized, while differences from and improvements with respect to previous approaches are only briefly discussed.

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Section: Construction Of the Embedded-atom Potentialmentioning

confidence: 89%

Section: Discussionmentioning

confidence: 99%

Section: Interaction Modelsmentioning

confidence: 99%

Section: Construction Of the Embedded-atom Potentialmentioning

confidence: 99%

See 2 more Smart Citations

Testing interaction models by using x-ray absorption spectroscopy: solid Pb

Cicco

Minicucci

Principi

et al. 2002

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

“…We used four RDFs as reference data, obtained by various methods: neutron diffraction [21], X-ray diffraction [22], MD simulation with empirical two-body potential [23] and MD simulation with many-body EA potential [24]. The MD simulations were performed by ourselves.…”

Section: Xas Data Analysismentioning

confidence: 99%