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Phonon dispersion and surface relaxation for fcc metals: an analytical embedded atom potential calculations
Cai Jun, Liu Shaojun, Ye Yiying, Wang Renhui
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS 1999, 16 (
2
): 128-134.
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(
274
)
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(306KB)(
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)
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A simple analytical embedded atom potential model is developed.The potential is used to calculate phonon dispersions,surface energies,surface relaxation,structure stability,and total energy curve of fcc metals:Al,Ag,Au,Cu,Ni,Pt,Pd.The results are in agreement with the experiments or the first principle calculations.In additions,compared with the previous non analytical potentials,this simple analytical form can make calculations more convenient and more efficient.
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CALCULATION AND ILLUSTRATION OF SECTION PROJECTION DIAGRAMS OF QUASICRYSTALS
Lei Jianlin, Wang Renhui, Wang Zhouguang, Ding Dihua
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS 1997, 14 (
1
): 47-53.
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(
261
)
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(351KB)(
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)
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Based on the cut and projection description of quasicrystals, a method for calculating section projection diagrams of quasicrystals is developed and applied to decagonal quasicrystals. Firstly, a section projection diagram parallel to the quasiperiodic plane of perfect decagonal quasicrystal is calculated. By using the existing elastic displacement field formulae, section projection diagrams parallel to the quasiperiodic plane of a decagonal quasicrystal containing a straight dislocation along periodic direction have been calculated when the phason strain and the phason phonon strain are introduced respectively.
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STABILITY STUDY OF THE METAL A1 BY THE MODIFIED-EMBEDDED-ATOM METHOD
Nie Xi Liang, Wang Renhui, Ye Yiying, Yin Jian
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS 1995, 12 (
3
): 320-324.
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369
)
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The cohesive energy, stack fault energy and examined it's stability have been calculated by the means of the EAM and the ME AM in the present paper. The calculated results are in good agreement with the existing experimental results and calculated results. According to the works, the authors consider that the atomic electron density is a superposition of outer electron density of all free atoms, instead of the analytical fit in the MEAM.
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