The first Brillouin zone of the hexagonal close-packed structure and study on the properties of vacancies and phonon dispersions by the improved ones of the modified analytic embedded atom method potentials for Ru, Sc, Ti, Y, and Zr

Jon, Chong-Guk; Jin, Hak-Son; Ri, Chol-Man; Song, Pom

doi:10.1080/14786435.2019.1631499

Cited by 7 publications

(10 citation statements)

References 24 publications

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“…The small fluctuations in the interatomic force are reflected in highfrequency vibrational modes, such as optical modes. The deviation of optical phonon frequency is more significant when calculate the materials with HCP structure using empirical model, because it is difficult to accurately fit c/a ratio [44,45]. On the other hand, the empirical model can not accurately describe the atomic environment with strong electronic bonds.…”

Section: Anharmonic Phonon Propertiesmentioning

confidence: 99%

Molecular dynamics study on the contribution of anisotropic phonon transmission to thermal conductivity of silicon

Cheng¹,

Wang²

2022

J. Phys.: Condens. Matter

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The analysis of the contribution of anisotropic phonon transmission to thermal conductivity is helpful to focus on high-energy phonons in heat transport. We calculated a series of anharmonic phonon properties and heat transport properties of Si by Fourier projection method from atomic trajectories. Under this theoretical scheme, we have obtained very consistent results with the experimental data through very low computational cost, especially the anharmonic phonon properties at high temperature. We carefully analyze the contribution of different phonons to thermal conductivity and the anisotropic feature of phonon. It is found that the longitudinal acoustic phonons have the special thermal broadening near the point L at the boundary of the Brillouin zone. The optical phonons cannot be safely ignored in the study of heat transport, especially the longitudinal optical phonon that shows a large contribution to thermal conductivity at room temperature. The thermal conductivity contribution of different phonons varies with temperature. The anisotropic features of the contribution of different phonons to thermal conductivity are mainly reflected in the short-wavelength phonons. Our work explains the reason why other research works have different opinions on whether LA phonon is the main contributor of thermal conductivity. These investigations also provide insights for further understanding phonon heat transport and distribution of high-energy phonons.

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Section: Anharmonic Phonon Propertiesmentioning

confidence: 99%

Molecular dynamics study on the contribution of anisotropic phonon transmission to thermal conductivity of silicon

Cheng¹,

Wang²

2022

J. Phys.: Condens. Matter

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“…In the EAM, the total energy expression with the correction term for the atomic system is as the following [13][14][15][16][17][18][19][20][21][22]:…”

Section: Total Energy Expression and Main Functions In Eammentioning

confidence: 99%

“…Zhang et al [15] proposed the modified analytic embedded atom method (MAEAM) by adding an analytic correction term to the total energy expression to represent the difference between the actual total energy of a system of atoms and that calculated from the original EAM in a similar way to Pasianot et al [13] and adopting the analytic forms of the pair potential and the atomic electron density function in a similar way to Johnson [4]. MAEAM has been applied to many physical properties such as structure stability, point-defect, vibration and thermodynamics of metals [15][16][17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

“…Though many efforts were exerted to improve the model, the functions employed in AEAM/MAEAM [4][5][6][15][16][17][18][19][20][21][22] still show some drawbacks. The electron density function never considers the change of the atomic electron density distribution with respect to the distance between the neighboring atoms in the crystal or the volume occupied by an atom in the crystal.…”

Section: Introductionmentioning

confidence: 99%

“…Getting a better knowledge of the thermal equation of states (EOS), volume-pressure-temperature relations, of this metal is the basis of practical applications. Many theoretical and experimental studies on the thermal EOS of tungsten have been carried out, but the AEAM/MAEAM formalism [4][5][6][15][16][17][18][19][20][21][22] has not been applied to that because it does not guarantee the reliability of the results for physical behaviors under high pressure and high temperature, due to the nonphysical tendencies of the electron density function and embedding energy function far from the equilibrium state.…”

Section: Introductionmentioning

confidence: 99%

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Thermal equation of states for body-centered cubic tungsten using extended analytic embedded-atom model

Jong¹,

Song²,

Jon³

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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Here the thermal equation of states (EOS) for body-centered cubic (bcc) tungsten (W) is evaluated using embedded-atom method (EAM). To reproduce the materials properties under high pressure and high temperature reasonably well, we extend EAM by improving the analytic expressions of the functions of electron density and embedding energy based on the quantum-mechanical results of the electron density distribution in crystal lattice and the variation of energy with respect to the electron density. Then we determine the parameters of the extended analytic model for bcc W. We evaluate the volume dependence of structure energy and phonon frequencies to simulate the variation of the Gibbs free energy with respect to temperature, pressure and volume within the framework of the quasiharmonic approximation (QHA). By minimizing the Gibbs free energy, we determine the variation of volume or lattice parameter with respect to pressure at the various temperatures. All calculation results fit well to the experimental and other reliable theoretical calculation results, showing the reliability of the extended analytic EAM in the extended domains of electron density, atomic volume, temperature and pressure.

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Structure stabilities and mono-vacancy properties of BCC transition metals by MAEAM potentials

Jong¹,

Jin²,

Song³

2020

Appl. Phys. A

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The first Brillouin zone of the hexagonal close-packed structure and study on the properties of vacancies and phonon dispersions by the improved ones of the modified analytic embedded atom method potentials for Ru, Sc, Ti, Y, and Zr

Cited by 7 publications

References 24 publications

Molecular dynamics study on the contribution of anisotropic phonon transmission to thermal conductivity of silicon

Molecular dynamics study on the contribution of anisotropic phonon transmission to thermal conductivity of silicon

Thermal equation of states for body-centered cubic tungsten using extended analytic embedded-atom model

Structure stabilities and mono-vacancy properties of BCC transition metals by MAEAM potentials

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