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M.i. Baskes - One of the best experts on this subject based on the ideXlab platform.

  • Dispersion-Corrected Modified Embedded-Atom Method Bond Order InterAtomic Potential for Sulfur
    The journal of physical chemistry. A, 2018
    Co-Authors: Doyl E. Dickel, M.i. Baskes, Steven R. Gwaltney, Sungkwang Mun, Mark F. Horstemeyer
    Abstract:

    An interAtomic potential for sulfur has been developed using the bond order addition to the modified Embedded-Atom Method (MEAM-BO). In order to correctly model the interaction between molecules, d...

  • Improved modified Embedded-Atom Method potentials for gold and silicon
    Modelling and Simulation in Materials Science and Engineering, 2009
    Co-Authors: Seunghwa Ryu, M.i. Baskes, Christopher R. Weinberger, Wei Cai
    Abstract:

    The modified Embedded-Atom Method interAtomic potentials for pure gold and pure silicon are improved in their melting point and latent heat predictions, by modifying the multi-body screening function and the equation of state function. The fitting of the new parameters requires rapid calculations of melting point and latent heat, which are enabled by efficient free-energy Methods. The results provide the basis for constructing a cross-potential that will be fitted to the binary gold–silicon phase diagram.

  • Multistate modified Embedded Atom Method
    Physical Review B, 2007
    Co-Authors: M.i. Baskes, Srivilliputhur G. Srinivasan, Steven M. Valone, Richard G. Hoagland
    Abstract:

    A multireference state formalism for determining the functions for the modified Embedded Atom Method (MEAM) is developed. This formalism eliminates almost all of the prior arbitrary choices in the MEAM function determination and replaces it with first-principles calculations of the MEAM electron densities, embedding energy, pair potential, and angular screening functions. The formalism accepts any level of first-principles information and is applicable to all elements. It may be considered as a physically based interpolation of the first-principles data for systems that fall within the range covered by that data. The critical addition of multiple reference states includes the energy/volume relationship for those reference structures as well as reference paths connecting the reference structures. The formalism is applied to Cu as a model material. Extensive predictions of the model are made and compared to additional first-principles calculations, results of two literature EAM potentials, and experiment. Our model, which uses as input only the first-principles database, represents the first-principles calculations extremely well (better than the EAM calculations). Furthermore, it agrees with experiments almost as well as EAM models, derived from a combination of first-principles calculations and experiments.

  • Modified Embedded-Atom Method interAtomic potentials for Ti and Zr
    Physical Review B, 2006
    Co-Authors: Young-min Kim, Byeongjoo Lee, M.i. Baskes
    Abstract:

    Semiempirical interAtomic potentials for hcp elements, Ti and Zr, have been developed based on the MEAM (modified Embedded-Atom Method) formalism. The new potentials do not cause the stability problem previously reported in MEAM for hcp elements, and describe wide range of physical properties (bulk properties, point defect properties, planar defect properties, and thermal properties) of pure Ti and Zr, in good agreement with experimental information. The applicability of the potentials to Atomistic approaches for investigation of various materials behavior (slip, irradiation, amorphous behavior, etc.) in Ti or Zr-based alloys is demonstrated by showing that the related material properties are correctly reproduced using the present potentials and that the potentials can be easily extended to multicomponent systems.

  • Using the modified Embedded-Atom Method to calculate the properties of Pu-Ga alloys
    JOM, 2003
    Co-Authors: M.i. Baskes, Krishna Muralidharan, Marius Stan, Steve Valone, Frank Cherne
    Abstract:

    In this article, the semi-empirical modified Embedded Atom Method is used to develop a model of Pu-Ga alloys. Employing classical calculations, the model is used to predict thermodynamic properties of these alloys as well as the complex Pu-Ga phase diagram.

Byeongjoo Lee - One of the best experts on this subject based on the ideXlab platform.

  • Modified Embedded-Atom Method interAtomic potential for the Fe-Al system.
    Journal of physics. Condensed matter : an Institute of Physics journal, 2010
    Co-Authors: Eunkoo Lee, Byeongjoo Lee
    Abstract:

    An interAtomic potential for the Fe–Al binary system has been developed based on the modified Embedded-Atom Method (MEAM) potential formalism. The potential can describe various fundamental physical properties of Fe–Al binary alloys—structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects—in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to Atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe–Al binary alloys is demonstrated.

  • A modified Embedded-Atom Method interAtomic potential for the Cu–Zr system
    Journal of Materials Research, 2008
    Co-Authors: Young-min Kim, Byeongjoo Lee
    Abstract:

    A modified Embedded-Atom Method (MEAM) interAtomic potential for the Cu–Zr system has been developed based on the previously developed MEAM potentials for pure Cu and Zr. The potential describes fundamental physical properties and alloy behavior of the Cu–Zr binary system reasonably well. The applicability of the potential to Atomistic investigations of mechanical and deformation behavior for the Cu–Zr binary and Cu–Zr-based multicomponent amorphous alloys is also demonstrated by showing that fully relaxed and realistic amorphous structures can be generated by molecular dynamics simulations.

  • Modified Embedded-Atom Method interAtomic potentials for Ti and Zr
    Physical Review B, 2006
    Co-Authors: Young-min Kim, Byeongjoo Lee, M.i. Baskes
    Abstract:

    Semiempirical interAtomic potentials for hcp elements, Ti and Zr, have been developed based on the MEAM (modified Embedded-Atom Method) formalism. The new potentials do not cause the stability problem previously reported in MEAM for hcp elements, and describe wide range of physical properties (bulk properties, point defect properties, planar defect properties, and thermal properties) of pure Ti and Zr, in good agreement with experimental information. The applicability of the potentials to Atomistic approaches for investigation of various materials behavior (slip, irradiation, amorphous behavior, etc.) in Ti or Zr-based alloys is demonstrated by showing that the related material properties are correctly reproduced using the present potentials and that the potentials can be easily extended to multicomponent systems.

  • A modified Embedded-Atom Method interAtomic potential for Germanium
    Calphad-computer Coupling of Phase Diagrams and Thermochemistry, 2005
    Co-Authors: Eun-ha Kim, Young-han Shin, Byeongjoo Lee
    Abstract:

    Abstract A semi-empirical interAtomic potential for carbon has been developed, based on the modified Embedded Atom Method formalism. The potential describes the structural properties of various polytypes of carbon, elastic, defect and surface properties of diamonds as satisfactorily as the well-known Tersoff potential. Combined with the Lennard-Jones potential, it can also reproduce the physical properties of graphite and amorphous carbon reasonably well. The applicability of the present potential to Atomistic approaches on carbon nanotubes and fullerenes is also shown. The potential has the same formalism as previously developed MEAM potentials for bcc, fcc and hcp elements, and can be easily extended to describe various metal–carbon alloy systems.

  • Modified Embedded-Atom Method calculation for the Ni-W system
    Journal of Materials Research, 2003
    Co-Authors: Jae-hyeok Shim, Sung Il Park, Young Whan Cho, Byeongjoo Lee
    Abstract:

    A semi-empirical interAtomic potential of the Ni-W system was developed using a modified Embedded-Atom Method (MEAM) formalism including second-nearest-neighbor interactions. The cross potential was determined by fitting physical properties of tetragonal Ni 4 W available in the literature. The MEAM potential was used to predict phase stabilities, lattice constants, and bulk moduli of nonequilibrium and equilibrium phases in the Ni-W system. The results were in good agreement with experimental information or first-principles calculation.

Duane D. Johnson - One of the best experts on this subject based on the ideXlab platform.

  • Embedded Atom Method calculations of vibrational thermodynamic properties of ordered and disordered Ni3Al
    Computational Materials Science, 1998
    Co-Authors: J. D. Althoff, Stephen M. Foiles, Dane Morgan, D. De Fontaine, Mark Asta, Duane D. Johnson
    Abstract:

    Abstract Recent work had suggested that vibrational effects can play a significant role in determining alloy phase equilibria. In order to better understand these effects, we investigate the vibrational properties of disordered and ordered Ni3Al using the Embedded Atom Method and calculate vibrational thermodynamic quantities within the quasi-harmonic approximation. The vibrational entropy is found to be strongly dependent on volume. For fully relaxed structures the dependence on lattice decoration of the vibrational entropy is compared to that suggested by recent experimental results.

Mark F. Horstemeyer - One of the best experts on this subject based on the ideXlab platform.

Bin Shan - One of the best experts on this subject based on the ideXlab platform.

  • lattice inversion modified Embedded Atom Method for fcc metals
    Computational Materials Science, 2018
    Co-Authors: Xianbao Duan, Mingming Guo, Zhitian Liu, Yanwei Wen, Bin Shan
    Abstract:

    Abstract The lattice inversion modified Embedded Atom Method (LI-MEAM) is an empirical variant of modified Embedded Atom Method (MEAM) by removing many-body screening function and employing lattice inversion Method to considerate the contribution to pair interactions and Atomic electron densities from further nearest neighbors. LI-MEAM, which has been applied to BCC crystal systems in previous works, has been extended to FCC crystal structure. Parameters have been determined for eight FCC metals (Ag, Al, Au, Cu, Ni, Pb, Pd and Pt). The LI-MEAM model is fitted to elastic constants, structural energy differences, formation energies of vacancy, surface and stacking fault. Particle swarm optimization is adopted as the strategy to adjust the parameters during the optimization. The determined parameters can reproduce the fitting targets quite well. Additional physical properties of the involved metals are predicted and found reasonable agreement with available experimental data and results calculated by second nearest neighbor MEAM (2NN MEAM).

  • Development of lattice inversion modified Embedded Atom Method and its applications
    Current Applied Physics, 2014
    Co-Authors: Xianbao Duan, Yanwei Wen, Bing Zhou, Rong Chen, Huamin Zhou, Bin Shan
    Abstract:

    Abstract The modified Embedded Atom Method (MEAM) has been widely used in describing the physical properties of elemental crystals, alloys and compounds with multiple lattice structures. We report here the development of a reliable procedure to reduce the complexity of the MEAM formalism by removing the many-body screening function. In the proposed formulation, the interAtomic pair potential is obtained by applying Chen-Mobius lattice inversion up to fifth nearest neighbors, so that the cohesive energy curve can be reproduced faithfully. The newly developed model (Lattice Inversion MEAM, LI-MEAM), which can be viewed as a direct extension of the Embedded Atom Method (EAM), no longer requires the computation of many-body screen functions and has fewer adjustable parameters than MEAM. As an illustration, we optimized the potential parameters of body centered cubic iron (bcc-Fe). The values of the calculated physical properties agree well with experimental results. We further investigated the size-dependent melting behavior of bcc-Fe nanoparticles (NPs) with particle size ranging from 725-Atom (∼25 A) to 22899-Atom (∼80 A) using replica exchange molecular dynamics (REMD) simulations. Our simulations show advantages of LI-MEAM in modeling of the melting process and quantitatively reveals that the liquid skin melting (LSM) process of bcc-Fe NPs.

  • first principles based Embedded Atom Method for pdau nanoparticles
    Physical Review B, 2009
    Co-Authors: Bin Shan, J Hyun, Neeti Kapur, John B. Nicholas, S Yang, L G Wang, Yujun Zhao, Kyeongjae Cho
    Abstract:

    One of the key problems in studying alloy nanoparticle catalysis is their surface morphology and segregation behavior. We have developed an accurate Embedded Atom Method (EAM) potential and employed it in the simulation of PdAu metal alloy nanoparticles. The potential was parameterized based on an extensive set of density-functional-theory (DFT) calculations of metal clusters in addition to bulk-alloy properties. The EAM potential accurately reproduces DFT energies of both bulk PdAu alloys and small nanoparticles. We utilized the developed EAM potential in a Monte Carlo simulation of PdAu nanoparticles ranging from 55-Atom $(\ensuremath{\sim}1\text{ }\text{nm})$ to 5083-Atom particles $(\ensuremath{\sim}4.5\text{ }\text{nm})$. The effects of different factors (particle size, temperature, and composition ratios) on the segregation behavior of PdAu alloy are examined. Our simulation results quantitatively reveal the extent of surface segregation and a strong dependence of surface morphology on the nanoparticle size.