On applicability of embedded atom model (EAM) potentials to liquid silicon and germanium

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Potentials of the embedded atom model (EAM) for liquid silicon and germanium are proposed. The potentials are calculated from diffraction data using the Schommers algorithm and presented in the form of tables and piecewise continuous polynomials. Each pairwise contribution to the potential has a form close to a hard-sphere one with a step down. The properties of liquid Si and Ge at temperatures up to 2000 K are calculated, viz. the density, energy, bulk modulus, and self-diffusion coefficients. The agreement with the experiment is noted to be good. The bond direction is found to almost completely disappear after melting for ordinary densities of liquid Si and Ge. The bond direction is assumed to be able to appear at heating and when the density of melts is decreased by 2–3 times.

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作者简介

D. Belashchenko

National University of Science and Technology (MISiS)

编辑信件的主要联系方式.
Email: dkbel75@gmail.com
俄罗斯联邦, Moscow

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补充文件

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2. Fig. 1. Pair correlation function of Si at 1773 K: 1 - diffraction data [1], 2 - model with EAM potential.

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3. Fig. 2. Pairwise contribution to the EAM potential of liquid silicon. Schommers algorithm.

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4. Fig. 3. Frequency of occurrence of QF Z in the liquid silicon model at 1690 K. Radius of the coordination sphere 3.05 Å: 1 - EAM potential, 2-1800 K, ab initio method [21].

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5. Fig. 4. Azimuthal angles θ in the Si model at 1733 K.

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6. Fig. 5. PCF of liquid germanium: 1 - diffraction data at 1253 K [1], 2 - model with EAM potential. Non-coupling Rg = 0.020.

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7. Fig. 6. Paired contribution to the EAM potential of germanium, 1253 K.

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8. Fig. 7. Coordination numbers of the germanium model at 1253 K. The radius of the nearest neighbor sphere is 3.6 Å.

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9. Fig. 8. Azimuthal angles in the Ge model at 1253 K: 1 - nearest-neighbor sphere radius 3.6 Å, 2 - sphere radius 2.8 Å.

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