Parametrization of modified embedded-atom-method potentials for Rh, Pd, Ir, and Pt based on density functional theory calculations, with applications to surface properties

Beurden, van P Paul; Kramer, GJ Gert Jan

doi:10.1103/physrevb.63.165106

Cited by 35 publications

(19 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It can be seen that both the adsorption energies and the self-diffusion barriers from our MEAM calculations also agree very well with the values calculated by DFT. These theoretical results are in most cases also in quantitative agreement with experimental observations [5]. The self-diffusion barriers of Pt(111) have been significantly underestimated by the previously parameterized MEAM (see the data in italics in Table 2).…”

Section: Validation Of the Meam Parameters From Dft Calculationssupporting

confidence: 87%

“…In most DFT calculations for surface energies, E bulk in eq. (12a) is usually taken as the cohesive energy of the element in question calculated with a periodic supercell system, e.g., in recent DFT-based MEAM parameterization studies reported in the literature [5,6]. However, it has been found that the surface energy calculated with eq.…”

Section: The Surface Energy Calculationsmentioning

confidence: 98%

“…Although having been explored previously by Kramer et al [5,6], DFT-based parameterization for rational MEAM potentials is still in its infancy. Much work has to be done in this area if the MEAM is to become comparable to the DFT method and the gap between DFT calculations and nanoparticle simulations is to be bridged.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

Yang

Liu

et al. 2010

Sci. China Chem.

View full text Add to dashboard Cite

A density functional theory (DFT)-calculation scheme for constructing the modified embedded atom method (MEAM) potentials for face-centered cubic (fcc) metals is presented. The input quantities are carefully selected and a more reliable DFT approach for surface energy determination is introduced in the parameterization scheme, enabling MEAM to precisely predict the surface and nanoscale properties of metallic materials. Molecular dynamics simulations on Pt and Au crystals show that the parameterization employed leads to significantly improved accuracy of MEAM in calculating the surface and nanoscale properties, with the results agreeing well with both DFT calculations and experimental observations. The present study implies that rational DFT parameterization of MEAM may lead to a theoretical tool to bridge the gap between nanoscale theoretical simulations and DFT calculations.

show abstract

Section: Validation Of the Meam Parameters From Dft Calculationssupporting

confidence: 87%

Section: The Surface Energy Calculationsmentioning

confidence: 98%

See 1 more Smart Citation

Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

Yang

Liu

et al. 2010

Sci. China Chem.

View full text Add to dashboard Cite

show abstract

“…Recently, we have shown that molecular simulations using the modified embedded-atom method (MEAM) [18], are able to describe a wide range of surface properties of transition metals [19,20]. It is this method that, in terms of number of particles and time scale, allows in principle investigation of systems at the required scale, such as the adsorbate-induced lifting of a surface reconstruction.…”

mentioning

confidence: 99%

Mechanism and Dynamics of the CO-Induced Lifting of the Pt(100) Surface Reconstruction

et al. 2003

Self Cite

View full text Add to dashboard Cite

“…The surface energy from DB-XEAM1 is in good agreement with the LDA value as well. On the other hand, DB-XEAM2 [25] e Reference [23] f Reference [4] seems to overestimate the DFT surface energy, which was easily anticipated from high system energies listed in Table 4.…”

Section: Surfacesmentioning

confidence: 94%

Extended embedded-atom method for platinum nanoparticles

Lee

Cho

2006

Surface Science

View full text Add to dashboard Cite

We present a new technique to extend the embedded-atom method (EAM) for the simulations of non-bulk systems down to the atomic cluster level. To overcome the limitation of the traditional bulk-fit EAM interatomic potentials, bond characteristics from first-principles calculations are systematically included by introducing a local structure dependent prefactor with three additional parameters to the conventional EAM many-body term. The additional parameters improve the local potential landscape virtually for the entire range of atomic configuration space in a quantitative sense. The proposed scheme is applied to two different EAM function sets and validated for both bulk and non-bulk environments in elemental platinum. The obtained material properties, including the binding energies of Pt particles and the Pt adatom diffusion barrier on the Pt (111) surface, show a significant improvement over the conventional EAM formalism.

show abstract

Parametrization of modified embedded-atom-method potentials for Rh, Pd, Ir, and Pt based on density functional theory calculations, with applications to surface properties

Cited by 35 publications

References 51 publications

Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

Mechanism and Dynamics of the CO-Induced Lifting of the Pt(100) Surface Reconstruction

Extended embedded-atom method for platinum nanoparticles

Contact Info

Product

Resources

About