Vacancy and phonon dispersion properties of Be, Co, Hf, Mg, and Re by modified embedded atom method potentials
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04759-4
Abstract: The modified embedded atom method (MEAM) potentials improved by Jin et al. (Appl. Phys. A120 (2015), p. 189) were applied to calculate the mono- and bi-vacancy properties as well as the phonon dispersions for hexagonal… read more here.
Keywords: modified embedded; embedded atom; phonon dispersion; vacancy ... See more keywords
Modified embedded-atom method potential for cadmium
Sign Up to like & getrecommendations! Published in 2019 at "Hyperfine Interactions"
DOI: 10.1007/s10751-019-1640-5
Abstract: The second nearest-neighbor modified embedded atom method (2NN MEAM) is a semi-empirical simulation technique designed to calculate materials properties of metallic and covalent solids. It is a strong candidate for calculation of site occupation, defect… read more here.
Keywords: modified embedded; embedded atom; potential cadmium; cadmium ... See more keywords
Atomistic modeling of metallic thin films by modified embedded atom method
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.05.011
Abstract: Abstract Molecular dynamics simulation is applied to investigate the deposition process of metallic thin films. Eight metals, titanium, vanadium, iron, cobalt, nickel, copper, tungsten, and gold, are chosen to be deposited on the aluminum substrate.… read more here.
Keywords: modified embedded; metallic thin; thin films; embedded atom ... See more keywords
An embedded atom method interatomic potential for the zirconium-iron system
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.02.028
Abstract: Abstract We present a new interatomic potential suitable for molecular dynamics and Monte Carlo simulations of crystalline Zr-Fe alloys, specialized for the Zr rich side of the phase diagram. To provide input data for developing… read more here.
Keywords: embedded atom; potential zirconium; method interatomic; method ... See more keywords
Embedded atom potential for Sm–Co compounds obtained by force-matching
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2019.165468
Abstract: Abstract We present the results of ab initio simulations of the series of intermetallic Sm–Co compounds. We show that the “open core” approach allows calculating intrinsic properties of Sm–Co compounds with sufficient accuracy for all… read more here.
Keywords: atom potential; obtained force; embedded atom; potential compounds ... See more keywords
Efficient embedded atom method interatomic potential for graphite and carbon nanostructures
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Simulation"
DOI: 10.1080/08927022.2017.1324957
Abstract: Abstract A new interatomic potential for graphite and graphene based on embedded atom method is proposed in this paper. Potential parameters were determined by fitting to the equilibrium lattice constants, the binding energy, the vacancy… read more here.
Keywords: potential graphite; atom method; embedded atom; interatomic potential ... See more keywords
A modified embedded-atom method interatomic potential for bismuth
Sign Up to like & getrecommendations! Published in 2021 at "Modelling and Simulation in Materials Science and Engineering"
DOI: 10.1088/1361-651x/ac095c
Abstract: A semi-empirical interatomic potential for the post-transition metal, bismuth, is developed based on the second nearest-neighbor modified embedded-atom method (MEAM). The potential reproduces a range of physical properties, such as the lattice constant, cohesive energy,… read more here.
Keywords: interatomic potential; bismuth; embedded atom; atom method ... See more keywords
Physically Motivated Recursively Embedded Atom Neural Networks: Incorporating Local Completeness and Nonlocality.
Sign Up to like & getrecommendations! Published in 2021 at "Physical review letters"
DOI: 10.1103/physrevlett.127.156002
Abstract: Recent advances in machine-learned interatomic potentials largely benefit from the atomistic representation and locally invariant many-body descriptors. It was, however, recently argued that including three-body (or even four-body) features is incomplete to distinguish specific local… read more here.
Keywords: atom neural; body; completeness nonlocality; embedded atom ... See more keywords
The Use of the Embedded-Atom Method in Statistical Thermodynamics of Metals
Sign Up to like & getrecommendations! Published in 2018 at "Physics of Metals and Metallography"
DOI: 10.1134/s0031918x1807013x
Abstract: An expression for the Helmholtz energy of a metal has been derived using the embedded-atom method (EAM) within the classical perturbation theory. An expression for the effective three-particle distribution function with effective three-particle interactions taken… read more here.
Keywords: method statistical; embedded atom; use embedded; thermodynamics ... See more keywords
A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy
Sign Up to like & getrecommendations! Published in 2023 at "Materials"
DOI: 10.3390/ma16072825
Abstract: Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent… read more here.
Keywords: embedded atom; potential quaternary; atom method; modified embedded ... See more keywords
Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28073266
Abstract: The structural and energetic properties of small silver clusters Agn with n = 2–100 atoms are reported. For n = 2–100 the embedded atom model for the calculation of the total energy of a given… read more here.
Keywords: properties naked; 100 atoms; embedded atom; silver clusters ... See more keywords