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4 edition of Phonon spectra and thermal properties of some fcc metals using embedded-atom potentials found in the catalog.

Phonon spectra and thermal properties of some fcc metals using embedded-atom potentials

by Qiuping Bian

  • 390 Want to read
  • 16 Currently reading

Published by Brock University, Dept. of Physics in St. Catharines, Ont .
Written in English

    Subjects:
  • Phonons -- Scattering. ,
  • Quasiparticles (Physics),
  • Iron group -- Thermal properties.,
  • Metals -- Thermal properties.

  • Edition Notes

    Statementby Qiuping Bian.
    The Physical Object
    Paginationxiv, 80 leaves :
    Number of Pages80
    ID Numbers
    Open LibraryOL23408567M

    The phonon spectra, chemical bonding, thermal and thermodynamic properties of Al4SiC4 and Al4Si2C5 are calculated by first-principles using density functional theory. Raman and infrared (IR) active phonon modes and their eigenvectors are analyzed. Phonon mode-Grünseisen parameter and macroscopic Grünseisen constant. Sutton-Chen” model, to study the phonon spectra and the temperature variation thermodynamic properties of fcc metals. Both models give poor results for thermal expansion, which can be traced to rapid softening of transverse phonon frequencies with increasing lattice parameter. We identify the power law decay of the electron.

    With high frequency phonon lifetimes we should be able to compare with and direct the development of theoretical models of thermal conductivity. Figure 6. (a) Schematic diagram of the SL structure (not to scale), (b)experimental setup, (c) Measured signal waveform and acoustic oscillation trace, (d) Fourier spectrum of the acoustic oscillations. [18] Cagin T, Dereli G, Uludogan M and Tomak M. Thermal and mechanical properties of some fcc transition metals. Physical Review B ; 59(4): [19] Zhang X.J and Chen C.L. Phonon dispersion in the fcc metals Ca, Sr and Yb. J Low Temp Phys ;

      The interactions between thermal phonons and defects are conventionally described as scattering processes, an idea proposed almost a century ago. In . Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder Olivier Delairea,1, Karol Martya, Matthew B. Stonea, Paul R. C. Kenta, Matthew S. Lucasb, Douglas L. Abernathya, David Mandrusa, and Brian C. Salesa aOak Ridge National Laboratory, 1, Bethel Valley Road, Oak Ridge, TN ; and bAir Force Research Laboratory, Wright-Patterson Air Force Base.


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Phonon spectra and thermal properties of some fcc metals using embedded-atom potentials by Qiuping Bian Download PDF EPUB FB2

ListofTables ListofTables Coefficientsc^offunctionf{R)andthemodelparametersforthesixfee metals,(arametersaredimensionless 8 1. By employing the analytic embedded-atom potentials of Mei {\it et al.} [Phys.

Rev. B 43, ()] we have calculated the phonon dispersion spectra for six fcc metals: Cu, Ag, Au, Ni, Pd and Pt. By employing the analytic embedded-atom potentials of Mei {\\it et al.} [Phys.

Rev. B 43, ()] we have calculated the phonon dispersion spectra for six fcc metals: Cu, Ag, Au, Ni, Pd and Pt. We have also investigated thermal properties of these metals within the quasiharmonic approximation.

Results for the lattice constants, coefficients of linear thermal expansion, isothermal Cited by: Phonon spectra and thermal properties of some fcc metals using embedded-atom potentials / By Qiuping. Bian. Abstract. By employing the embedded-atom potentials of Mei et ai.[l], we have calculated the dynamical matrices and phonon dispersion curves for six fee metals (Cu,Ag,Au,Ni,Pd and Pt).

We have also investigated, within the quasiharmonic Author: Qiuping. Bian. Qipuing Bian, Phonon spectra and thermal properties of some fcc metals using embedded-atom potentials ( thesis), Brock University, Google Scholar [19]Cited by: 5.

Phonon Spectra and Thermal Properties of Some fcc Metals Using the Embedded-Atom Method Q. Bian†,∗ S.K. Bose, and R.C. Shukla Department of Physics, Brock University, St. Catharines, Ontario L2S 3A1, Canada (Dated: February 3, ) By employing the analytic embedded-atom potentials of Mei et al.

[Phys. Rev. B 43, ()]. on the thermal conductivity of silicene is of great impor-tance, because in real applications (e.g., thermal manage-ment of electronics) the functioning materials are likely supported by substrates.

Second, this paper examines the spectral phonon relaxation times, phonon mean free paths (MFPs), and thermal conductivity contributions from the.

Embedded atom potentials to alkali metals where the parameter β is determined by comparing with equation (4), it is in this case, and f e is taken to be 1. f(r)is truncated at r ce, r ce = r 4 + k c(r 5 −r 4), about a, where a is the lattice constant, r 4 and r 5 are the fourth and fifth nearest neighbour distances for a perfect crystal, respectively, k c is another adjustable.

Key Words: Molecular dynamics simulation, embedded atom method, phonon dispersion spectra, dynamical matrix. Introduction It is well know that atomic lattice vibrations of metallic materials have a very important effect on the acoustic, electric, optical, mechanical and thermal properties of materials.

Theoretical and experimental de. PHnL µ exp - () En kB T Here -kB = 10 23 J’K is the Boltzmann constant (which is one fundamental physics constant) and T is absolute temperature.

0 K = Co).En is the energy carried by these n phonons. Because each phonon carries energy Ñw, En = n Ñw. So, PHnL = () 1 Z exp - nÑw kB T Here Z is the normalization factor (which is called the partition function). By employing the analytic embedded-atom potentials of Mei {\it et al.} [Phys.

Rev. B 43, ()] we have calculated the phonon dispersion spectra for six fcc metals: Cu, Ag, Au, Ni, Pd and Pt. We have also investigated thermal properties of these metals within the quasiharmonic approximation.

By using the Born—von Kármán theory of lattice dynamics and the modified analytic embedded atom method, we reproduce the experimental results of the phonon dispersion in fcc metal Cu at zero. Using first-principles simulation, the correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer MoS 2 is established.

The laminar structure results in the low-dimension ZA mode with a parabolic dispersion and negative Grüneisen constants (γ), while the nonorthogonal covalent Mo-S bonds (or intralayer thickness) result in the interatom and.

Phonon spectra of chemically disordered fcc a Fe Pd and b Fe Pt in the ideal FM state calculated using the band unfolding (top panels) and the ICPA (middle panels).

Blue filled. Schelling. Thermal and phonon transport, surface science, diffusino, point-defects and optical properties Many-Body Potentials Examples: • Embedded atom method (metals) • Tersoff potentials for covalent bonded crystals • Fourier transform of Z(τ) gives phonon spectra.

Heat dissipation is an increasingly critical technological challenge in modern electronics and photonics as devices continue to shrink to the nanoscale.

To address this challenge, high thermal conductivity materials that can efficiently dissipate heat from hot spots and improve device performance are urgently needed. Boron phosphide is a unique high thermal conductivity and refractory material.

The modified potentials were then used to calculate phonon dispersion curves, surface relaxations, surface energies, and thermal expansion.

In addition, Johnson's alloy model, which works well for fcc metals, was applied to the bcc metals to predict dilute heats of solution. Two-temperature pair potentials and phonon spectra for simple metals in the warm dense matter regime L.

Harbour 1, M. Dharma-wardana2, D. Klug2, and L. Lewis1 1 D´epartement de physique et Regroupement qu ´ebcois sur les mat ´eriaux de pointe (RQMP), Universit e de´ Montr´eal, Montr ´eal, Qu ´ebec, Canada.

A new embedded-atom method (EAM) potential has been constructed for Ag by fitting to experimental and first-principles data. The potential accurately reproduces the lattice parameter, cohesive energy, elastic constants, phonon frequencies, thermal expansion, lattice-defect energies, as well as energies of alternate structures of Ag.

Gary Fekete, "Phonon spectra and thermodynamic properties of rare gas solids based on empirical and semi-empirical (ab initio) two body potentials: A comparative study", Master's thesis, Brock University, Yu Li, "Diffusion Monte Carlo study of electronic properties for H and Be atoms", Master's thesis, Brock University.

The phonon spectra in zinc blende InAs, GaAs and their ternary alloy nanowires (NWs) are computed using an enhanced valence force field (EVFF) model. The physical and thermal properties of these nanowires such as sound velocity, elastic constants, specific heat (C (v)), phonon density of states, phonon modes, and the ballistic thermal conductance are explored.Phonon and thermal properties of exfoliated TaSe2 thin films J.

Appl. Phys.(); / Lower limit to phonon thermal conductivity of disordered, layered solids Appl. Phys. Lett. 94, (); / Raman scattering on silicon nanowires: The thermal conductivity of the environment determines the optical.potentials called embedded atom method EAM to calculate some thermodynamics properties of refractory metals (Nb, Ta, Mo and W).

Our theoretical calculated values for mono-vacancy formation energy are in excellent agreement with the available experimental values.

Among these metals, the highest f E 1v is obtained for W.