Atomistic potentials for the molybdenum–silicon system

Baskes, M. I.

doi:10.1016/s0921-5093(98)01062-4

Cited by 117 publications

(68 citation statements)

References 14 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…(3d) is different from that in earlier work [25]. This new modification makes the partial electron densities orthogonal [27]. In this work, we use the following scheme (see other schemes in Ref.…”

Section: A Modified Embedded Atom Methods (Meam)mentioning

confidence: 97%

Monte Carlo simulations of segregation in Pt-Ni catalyst nanoparticles

Wang

Hove

Ross

et al. 2004

The Journal of Chemical Physics

135

144

View full text Add to dashboard Cite

We have investigated the segregation of Pt atoms in the surfaces of Pt-Ni nanoparticles, using Modified Embedded Atom Model potentials and the Monte Carlo method. The nanoparticles are assumed to have disordered fcc configurations at two fixed overall concentrations (50 at.% Pt and 75 at.% Pt). We use four kinds of nanoparticle shapes [cube, tetrahedron, octahedron, and cubo-octahedron] terminated by {111} and {100} facets to examine the extent of the Pt segregation to the nanoparticle surfaces and determine the equilibrium structures of Pt-Ni nanoparticles at T=600 K. The model particles contain between 560 and 4631 atoms (particle size ranging from 2.5 to 5 nm).Our results imply that a complete {100}-facet reconstruction could make the cubooctahendral Pt-Ni nanoparticles most energetically favorable, consistent with experimental observations. We predict that at 600 K due to segregation the equilibrium Pt 50 Ni 50 nanoparticles with fewer than 2000 atoms and Pt 75 Ni 25 nanoparticles with fewer than 4000 atoms would achieve a surface-sandwich structure, in which the Pt atoms are enriched in the outermost and third atomic shells while the Ni atoms are enriched in the second atomic shell. We also find that due to an order-disorder transition the Pt 50 Ni 50 cubo-octahedral nanoparticles containing more than 2000 atoms would form a core-shell structure with a Pt-enriched surface and a Pt-deficient homogenous core. *Corresponding

show abstract

Section: A Modified Embedded Atom Methods (Meam)mentioning

confidence: 97%

Monte Carlo simulations of segregation in Pt-Ni catalyst nanoparticles

Wang

Hove

Ross

et al. 2004

The Journal of Chemical Physics

135

144

View full text Add to dashboard Cite

show abstract

“…[18,19]). This new modification makes the partial electron densities orthogonal [20]. In this work, we use the following scheme (see other schemes in Ref.…”

Section: A Modified Embedded Atom Methods (Meam)mentioning

confidence: 99%

Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles

Wang

Hove

Ross

et al. 2004

The Journal of Chemical Physics

View full text Add to dashboard Cite

. We predict that due to the segregation process the equilibrium Pt-Re nanoparticles would achieve a core-shell structure, with a P t-enriched shell surrounding a Pt-deficient core. For fcc cubo-octahedral Pt 75 Re 25 nanoparticles, the shells consist of almost 100 at.% of Pt atoms. Even in the shells of hcp truncated hexagonal bipyramidal Pt 50 Re 50 nanoparticles, the concentrations of Pt atoms exceed 85 at. % (35 at.% higher than the overall concentration of Pt atoms in these nanoparticles).Most prominently, all Pt atoms will segregate to the surfaces in the hcp truncated hexagonal bipyramidal Pt 25 Re 75 nanoparticles containing less than 1 000 atoms. We also find that the Pt atoms segregate preferentially to the vertex sites, less to edge sites, and least to facet sites on the shell of Pt-Re

show abstract

“…S jk is the value of the screening function for the interaction between atoms j and k. Equation 2 is used in more recent MEAM force fields in order to make the contributions to the effective background electron density orthogonal to one another. 31 Both force fields were implemented using the LAMMPS simulations package (15 May 2015 version). 32 We note that the screening function implemented in LAMMPS 30 differs from the one used in the original Ravelo and Baskes paper.…”

Section: A Meam Force Fieldmentioning

confidence: 99%

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

et al. 2017

View full text Add to dashboard Cite

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension.It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

show abstract

Atomistic potentials for the molybdenum–silicon system

Cited by 117 publications

References 14 publications

Monte Carlo simulations of segregation in Pt-Ni catalyst nanoparticles

Monte Carlo simulations of segregation in Pt-Ni catalyst nanoparticles

Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

Contact Info

Product

Resources

About